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Azepanes

Organic heterocyclic compounds that consist of a seven-membered ring composed of six carbon atoms, one nitrogen atom, and thirteen hydrogen atoms; these compounds are cyclic secondary amines.
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1
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1,8-Diazabicyclo[5.4.0]undec-7-ene, 98+%

CAS: 6674-22-2 MDL Number: MFCD00006930 InChI Key: GQHTUMJGOHRCHB-UHFFFAOYSA-N Synonym: 1,8-diazabicyclo 5.4.0 undec-7-ene,2,3,4,6,7,8,9,10-octahydropyrimido 1,2-a azepine,polycat dbu,dbu,unii-h1ilj6ibux,pyrimido 1,2-a azepine, 2,3,4,6,7,8,9,10-octahydro,1,8-diazabicyclo 5.4.0-7-undecene,h1ilj6ibux,1,8-diazabicyclo 5,4,0 undec-7-ene PubChem CID: 81184 IUPAC Name: 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine SMILES: C1CCC2=NCCCN2CC1

PubChem CID 81184
CAS 6674-22-2
MDL Number MFCD00006930
SMILES C1CCC2=NCCCN2CC1
Synonym 1,8-diazabicyclo 5.4.0 undec-7-ene,2,3,4,6,7,8,9,10-octahydropyrimido 1,2-a azepine,polycat dbu,dbu,unii-h1ilj6ibux,pyrimido 1,2-a azepine, 2,3,4,6,7,8,9,10-octahydro,1,8-diazabicyclo 5.4.0-7-undecene,h1ilj6ibux,1,8-diazabicyclo 5,4,0 undec-7-ene
IUPAC Name 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
InChI Key GQHTUMJGOHRCHB-UHFFFAOYSA-N
2
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Azelastine hydrochloride

CAS: 79307-93-0 Molecular Formula: C22H25Cl2N3O Molecular Weight (g/mol): 418.36 MDL Number: MFCD00242783 InChI Key: YEJAJYAHJQIWNU-UHFFFAOYNA-N IUPAC Name: hydrogen 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-1,2-dihydrophthalazin-1-one chloride SMILES: [H+].[Cl-].CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O

CAS 79307-93-0
Molecular Weight (g/mol) 418.36
MDL Number MFCD00242783
SMILES [H+].[Cl-].CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
IUPAC Name hydrogen 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-1,2-dihydrophthalazin-1-one chloride
InChI Key YEJAJYAHJQIWNU-UHFFFAOYNA-N
Molecular Formula C22H25Cl2N3O
3
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Hexamethyleneimine, 99%

CAS: 111-49-9 Molecular Formula: C6H13N Molecular Weight (g/mol): 99.17 MDL Number: MFCD00006934 InChI Key: ZSIQJIWKELUFRJ-UHFFFAOYSA-N Synonym: hexamethyleneimine,homopiperidine,hexahydroazepine,hexahydro-1h-azepine,perhydroazepine,1h-azepine, hexahydro,hexamethylenimine,azacycloheptane,azepan,hexamethylene imine PubChem CID: 8119 ChEBI: CHEBI:32616 IUPAC Name: azepane SMILES: C1CCCNCC1

PubChem CID 8119
CAS 111-49-9
Molecular Weight (g/mol) 99.17
ChEBI CHEBI:32616
MDL Number MFCD00006934
SMILES C1CCCNCC1
Synonym hexamethyleneimine,homopiperidine,hexahydroazepine,hexahydro-1h-azepine,perhydroazepine,1h-azepine, hexahydro,hexamethylenimine,azacycloheptane,azepan,hexamethylene imine
IUPAC Name azepane
InChI Key ZSIQJIWKELUFRJ-UHFFFAOYSA-N
Molecular Formula C6H13N
4
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N-BOC-Hexahydro-1H-azepin-4-one, 97%

CAS: 188975-88-4 Molecular Formula: C11H19NO3 Molecular Weight (g/mol): 213.28 MDL Number: MFCD03788435 InChI Key: PMLBUVZPRKXMOX-UHFFFAOYSA-N Synonym: n-boc-hexahydro-1h-azepin-4-one,1-boc-hexahydro-1h-azepin-4-one,4-oxoazepane-1-carboxylic acid tert-butyl ester,1-boc-homopiperazin-4-one,1-boc-4-azepanone,n-boc-hexahydro-1h-azepine-4-one,tert-butyl hexahydro-4-oxo-1h-azepine-1-carboxylate,1-tert-butoxycarbonyl-4-oxoazepane,4-oxo-azepane-1-carboxylic acid tert-butyl ester,1,1-dimethylethyl 4-oxohexahydro-1h-azepine-1-carboxylate PubChem CID: 1512679 IUPAC Name: tert-butyl 4-oxoazepane-1-carboxylate SMILES: CC(C)(C)OC(=O)N1CCCC(=O)CC1

PubChem CID 1512679
CAS 188975-88-4
Molecular Weight (g/mol) 213.28
MDL Number MFCD03788435
SMILES CC(C)(C)OC(=O)N1CCCC(=O)CC1
Synonym n-boc-hexahydro-1h-azepin-4-one,1-boc-hexahydro-1h-azepin-4-one,4-oxoazepane-1-carboxylic acid tert-butyl ester,1-boc-homopiperazin-4-one,1-boc-4-azepanone,n-boc-hexahydro-1h-azepine-4-one,tert-butyl hexahydro-4-oxo-1h-azepine-1-carboxylate,1-tert-butoxycarbonyl-4-oxoazepane,4-oxo-azepane-1-carboxylic acid tert-butyl ester,1,1-dimethylethyl 4-oxohexahydro-1h-azepine-1-carboxylate
IUPAC Name tert-butyl 4-oxoazepane-1-carboxylate
InChI Key PMLBUVZPRKXMOX-UHFFFAOYSA-N
Molecular Formula C11H19NO3
5
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Hexamethyleneimine, 98+%

CAS: 111-49-9 Molecular Formula: C6H13N Molecular Weight (g/mol): 99.177 MDL Number: MFCD00006934 InChI Key: ZSIQJIWKELUFRJ-UHFFFAOYSA-N Synonym: hexamethyleneimine,homopiperidine,hexahydroazepine,hexahydro-1h-azepine,perhydroazepine,1h-azepine, hexahydro,hexamethylenimine,azacycloheptane,azepan,hexamethylene imine PubChem CID: 8119 ChEBI: CHEBI:32616 IUPAC Name: azepane SMILES: C1CCCNCC1

PubChem CID 8119
CAS 111-49-9
Molecular Weight (g/mol) 99.177
ChEBI CHEBI:32616
MDL Number MFCD00006934
SMILES C1CCCNCC1
Synonym hexamethyleneimine,homopiperidine,hexahydroazepine,hexahydro-1h-azepine,perhydroazepine,1h-azepine, hexahydro,hexamethylenimine,azacycloheptane,azepan,hexamethylene imine
IUPAC Name azepane
InChI Key ZSIQJIWKELUFRJ-UHFFFAOYSA-N
Molecular Formula C6H13N
6
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2-(Hexamethyleneimino)ethyl chloride hydrochloride, 98%, Thermo Scientific Chemicals

CAS: 26487-67-2 Molecular Formula: C8H17Cl2N Molecular Weight (g/mol): 198.131 MDL Number: MFCD00012842 InChI Key: ZQDSOUPBYJIPNM-UHFFFAOYSA-N Synonym: 1-2-chloroethyl azepane hydrochloride,2-hexamethyleneimino ethyl chloride hydrochloride,1h-azepine, hydrochloride,2-chloroethylhexamethylenemine hydrochloride,1-2-chloroethyl hexamethyleneimine hydrochloride,2-chloroethyl hexamethylene imine hydrochloride,2-chloroethyl azaperhydroepine, chloride,pubchem21389,1-2-chloroethyl azepane hcl,wln: t7ntj a2g &gh PubChem CID: 24188283 IUPAC Name: 1-(2-chloroethyl)azepane;hydrochloride SMILES: C1CCCN(CC1)CCCl.Cl

PubChem CID 24188283
CAS 26487-67-2
Molecular Weight (g/mol) 198.131
MDL Number MFCD00012842
SMILES C1CCCN(CC1)CCCl.Cl
Synonym 1-2-chloroethyl azepane hydrochloride,2-hexamethyleneimino ethyl chloride hydrochloride,1h-azepine, hydrochloride,2-chloroethylhexamethylenemine hydrochloride,1-2-chloroethyl hexamethyleneimine hydrochloride,2-chloroethyl hexamethylene imine hydrochloride,2-chloroethyl azaperhydroepine, chloride,pubchem21389,1-2-chloroethyl azepane hcl,wln: t7ntj a2g &gh
IUPAC Name 1-(2-chloroethyl)azepane;hydrochloride
InChI Key ZQDSOUPBYJIPNM-UHFFFAOYSA-N
Molecular Formula C8H17Cl2N
7
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1,8-Diazabicyclo[5.4.0]undec-7-ene, 98+%

CAS: 6674-22-2 Molecular Formula: C9H16N2 Molecular Weight (g/mol): 152.241 MDL Number: MFCD00006930 InChI Key: GQHTUMJGOHRCHB-UHFFFAOYSA-N Synonym: 1,8-diazabicyclo 5.4.0 undec-7-ene,2,3,4,6,7,8,9,10-octahydropyrimido 1,2-a azepine,polycat dbu,dbu,unii-h1ilj6ibux,pyrimido 1,2-a azepine, 2,3,4,6,7,8,9,10-octahydro,1,8-diazabicyclo 5.4.0-7-undecene,h1ilj6ibux,1,8-diazabicyclo 5,4,0 undec-7-ene PubChem CID: 81184 IUPAC Name: 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine SMILES: C1CCC2=NCCCN2CC1

PubChem CID 81184
CAS 6674-22-2
Molecular Weight (g/mol) 152.241
MDL Number MFCD00006930
SMILES C1CCC2=NCCCN2CC1
Synonym 1,8-diazabicyclo 5.4.0 undec-7-ene,2,3,4,6,7,8,9,10-octahydropyrimido 1,2-a azepine,polycat dbu,dbu,unii-h1ilj6ibux,pyrimido 1,2-a azepine, 2,3,4,6,7,8,9,10-octahydro,1,8-diazabicyclo 5.4.0-7-undecene,h1ilj6ibux,1,8-diazabicyclo 5,4,0 undec-7-ene
IUPAC Name 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
InChI Key GQHTUMJGOHRCHB-UHFFFAOYSA-N
Molecular Formula C9H16N2
8
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8-Oxa-3-azabicyclo[3.2.1]octane hydrochloride, 97%

CAS: 54745-74-3 Molecular Formula: C6H12ClNO Molecular Weight (g/mol): 149.62 MDL Number: MFCD17926456,MFCD09800611 InChI Key: XADOTNAXKKFKDY-UHFFFAOYNA-N Synonym: 8-oxa-3-azabicyclo 3.2.1 octane hydrochloride,8-oxa-3-azabicyclo 3,2,1 octane hydrochloride,8-oxa-3-azabicyclo 3.2.1 octane hcl,8-oxa-3-azabicyclo 3.2.1 octanehydrochloride,8-oxa-3-azabicyclo 3.2.1 octane, hydrochloride,8-oxa-3-aza-bicyclo 3.2.1 octane hydrochloride,8-oxa-3-azabicyclooctane hydrochloride,8-oxa-3-azabicyclo 3.2.1 octane-hcl,8-oxa-3-aza-bicyclo 3.2.1 octane hcl PubChem CID: 21983536 SMILES: Cl.C1CC2CNCC1O2

PubChem CID 21983536
CAS 54745-74-3
Molecular Weight (g/mol) 149.62
MDL Number MFCD17926456,MFCD09800611
SMILES Cl.C1CC2CNCC1O2
Synonym 8-oxa-3-azabicyclo 3.2.1 octane hydrochloride,8-oxa-3-azabicyclo 3,2,1 octane hydrochloride,8-oxa-3-azabicyclo 3.2.1 octane hcl,8-oxa-3-azabicyclo 3.2.1 octanehydrochloride,8-oxa-3-azabicyclo 3.2.1 octane, hydrochloride,8-oxa-3-aza-bicyclo 3.2.1 octane hydrochloride,8-oxa-3-azabicyclooctane hydrochloride,8-oxa-3-azabicyclo 3.2.1 octane-hcl,8-oxa-3-aza-bicyclo 3.2.1 octane hcl
InChI Key XADOTNAXKKFKDY-UHFFFAOYNA-N
Molecular Formula C6H12ClNO
9
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N-(2-Hydroxyethyl)hexamethyleneimine, 95%

CAS: 20603-00-3 Molecular Formula: C8H17NO Molecular Weight (g/mol): 143.23 MDL Number: MFCD00020988 InChI Key: VMRYMOMQCYSPHS-UHFFFAOYSA-N Synonym: 2-azepan-1-yl ethanol,hexahydro-1h-azepine-1-ethanol,n-2-hydroxyethyl hexamethyleneimine,2-azepan-1-yl ethan-1-ol,2-hexamethyleneimino ethanol,2-azaperhydroepinylethan-1-ol,2-azepan-1-ylethan-1-ol,2-azepan-1-yl ;ethanol,2-n-hexamethyleneimino ethanol,1-2-hydroxyethyl homopiperidine PubChem CID: 88615 IUPAC Name: 2-(azepan-1-yl)ethanol SMILES: C1CCCN(CC1)CCO

PubChem CID 88615
CAS 20603-00-3
Molecular Weight (g/mol) 143.23
MDL Number MFCD00020988
SMILES C1CCCN(CC1)CCO
Synonym 2-azepan-1-yl ethanol,hexahydro-1h-azepine-1-ethanol,n-2-hydroxyethyl hexamethyleneimine,2-azepan-1-yl ethan-1-ol,2-hexamethyleneimino ethanol,2-azaperhydroepinylethan-1-ol,2-azepan-1-ylethan-1-ol,2-azepan-1-yl ;ethanol,2-n-hexamethyleneimino ethanol,1-2-hydroxyethyl homopiperidine
IUPAC Name 2-(azepan-1-yl)ethanol
InChI Key VMRYMOMQCYSPHS-UHFFFAOYSA-N
Molecular Formula C8H17NO
10

Sigma Aldrich 2-Iodo-5-methylbenzoic acid

MilliporeSigma Sigma Organics products encompass a wide range of quality reagents, solvents, catalysts, and building blocks for organic synthesis. From benchtop discovery to process development and scale-up, Sigma Organics solutions are built to meet the needs of synthetic chemists.

ENCOMPASS ENCOMPASS_PREFERRED
CAS 52548-14-8
11

Sigma Aldrich Hexamethyleneimine

MilliporeSigma Sigma Organics products encompass a wide range of quality reagents, solvents, catalysts, and building blocks for organic synthesis. From benchtop discovery to process development and scale-up, Sigma Organics solutions are built to meet the needs of synthetic chemists.

ENCOMPASS ENCOMPASS_PREFERRED
Boiling Point 138°C (749 mmHg)
Percent Purity 99%
Linear Formula C6H13N
CAS 111-49-9
Molecular Weight (g/mol) 99.17
MDL Number MFCD00006934
Refractive Index n20/D 1.466 (literature)
Synonym 1-Azacycloheptane; Azepane; HMI; Perhydroazepine; Hexahydro-1 H-azepine; Homopiperidine
RTECS Number CM3150000
Recommended Storage Room Temperature
Molecular Formula C6H13N
EINECS Number 203-875-9
Density 0.88 g/mL (at 25°C (literature))
12

Sigma Aldrich 4-Nitrophenyl 2-(Trimethylsilyl)Ethyl Carbonate

MilliporeSigma Sigma Organics products encompass a wide range of quality reagents, solvents, catalysts, and building blocks for organic synthesis. From benchtop discovery to process development and scale-up, Sigma Organics solutions are built to meet the needs of synthetic chemists.

ENCOMPASS ENCOMPASS_PREFERRED
Synonym 2-(Trimethylsilyl)ethyl 4-nitrophenyl carbonate; TEOC-ONp
13

STA PHARMACEUTICAL US LLC ANA 2'-F A(Bz) amidite | 10 g | CAS 329187-86-2 | MDL MFCD15145363

ANA 2'-F A(Bz) amidite is a Amidite reagent (Subcategory: ANA Series) sold by WuXi TIDES. Offered in 10 g. Store at -20 °C. SDS available for reference.

Specifications
- CAS: 329187-86-2
- MDL: MFCD15145363
- InChIKey: VCCMVPDSLHFCBB-SAHKUVNLSA-N
- Molecular Weight: 875.939165161
- Molecular Formula: C47H51FN7O7P
- Purity: ≥98%
- Container Type: 250 mL Glass (28-400)
- Pack Size: 10 g
- Net Weight: 10 g
- Gross Weight: 179.7 g
- Commodity Code: 29349990
- Country Of Origin: China
- IUPAC: (2R,3R,4S,5R)-5-(6-benzamido-9H-purin-9-yl)-2-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-fluorotetrahydrofuran-3-yl (2-cyanoethyl) diisopropylphosphoramidite
- SMILES: CC(N(P(O[C@H]1[C@@H]([C@@H](O[C@@H]1COC(C2=CC=C(C=C2)OC)(C3=CC=C(C=C3)OC)C4=CC=CC=C4)N5C6=C(N=C5)C(NC(C7=CC=CC=C7)=O)=NC=N6)F)OCCC#N)C(C)C)C

ENCOMPASS
14

STA PHARMACEUTICAL US LLC ANA 2'-F A(Bz) amidite | 5 g | CAS 329187-86-2 | MDL MFCD15145363

ANA 2'-F A(Bz) amidite is a Amidite reagent (Subcategory: ANA Series) sold by WuXi TIDES. Offered in 5 g. Store at -20 °C. SDS available for reference.

Specifications
- CAS: 329187-86-2
- MDL: MFCD15145363
- InChIKey: VCCMVPDSLHFCBB-SAHKUVNLSA-N
- Molecular Weight: 875.939165161
- Molecular Formula: C47H51FN7O7P
- Purity: ≥98%
- Container Type: 100 mL Glass (Septum)
- Pack Size: 5 g
- Net Weight: 5 g
- Gross Weight: 100.4 g
- Commodity Code: 29349990
- Country Of Origin: China
- IUPAC: (2R,3R,4S,5R)-5-(6-benzamido-9H-purin-9-yl)-2-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-fluorotetrahydrofuran-3-yl (2-cyanoethyl) diisopropylphosphoramidite
- SMILES: CC(N(P(O[C@H]1[C@@H]([C@@H](O[C@@H]1COC(C2=CC=C(C=C2)OC)(C3=CC=C(C=C3)OC)C4=CC=CC=C4)N5C6=C(N=C5)C(NC(C7=CC=CC=C7)=O)=NC=N6)F)OCCC#N)C(C)C)C

ENCOMPASS
15

STA PHARMACEUTICAL US LLC ANA 2'-F A(Bz) amidite | 1 g | CAS 329187-86-2 | MDL MFCD15145363

ANA 2'-F A(Bz) amidite is a Amidite reagent (Subcategory: ANA Series) sold by WuXi TIDES. Offered in 1 g. Store at -20 °C. SDS available for reference.

Specifications
- CAS: 329187-86-2
- MDL: MFCD15145363
- InChIKey: VCCMVPDSLHFCBB-SAHKUVNLSA-N
- Molecular Weight: 875.939165161
- Molecular Formula: C47H51FN7O7P
- Purity: ≥98%
- Container Type: 30 mL Glass (20-400)
- Pack Size: 1 g
- Net Weight: 1 g
- Gross Weight: 47.3 g
- Commodity Code: 29349990
- Country Of Origin: China
- IUPAC: (2R,3R,4S,5R)-5-(6-benzamido-9H-purin-9-yl)-2-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-fluorotetrahydrofuran-3-yl (2-cyanoethyl) diisopropylphosphoramidite
- SMILES: CC(N(P(O[C@H]1[C@@H]([C@@H](O[C@@H]1COC(C2=CC=C(C=C2)OC)(C3=CC=C(C=C3)OC)C4=CC=CC=C4)N5C6=C(N=C5)C(NC(C7=CC=CC=C7)=O)=NC=N6)F)OCCC#N)C(C)C)C

ENCOMPASS