Cas no 54714-50-0 (2-(Azepan-1-yl)acetonitrile)

2-(Azepan-1-yl)acetonitrile is a versatile organic compound featuring a seven-membered azepane ring linked to an acetonitrile group. This structure makes it a valuable intermediate in organic synthesis, particularly for the preparation of heterocyclic compounds and pharmaceuticals. The azepane moiety contributes to conformational flexibility, while the nitrile group offers reactivity for further functionalization, such as hydrolysis or reduction. Its stability under standard conditions and compatibility with various reaction conditions enhance its utility in multistep synthetic routes. The compound is commonly employed in medicinal chemistry for the development of bioactive molecules, including potential CNS-active agents, due to its ability to modulate pharmacokinetic properties.
2-(Azepan-1-yl)acetonitrile structure
2-(Azepan-1-yl)acetonitrile structure
Product Name:2-(Azepan-1-yl)acetonitrile
CAS No:54714-50-0
MF:C8H14N2
MW:138.210161685944
MDL:MFCD00014115
CID:370004
PubChem ID:41164
Update Time:2025-05-28

2-(Azepan-1-yl)acetonitrile Chemical and Physical Properties

Names and Identifiers

    • 2-(Azepan-1-yl)acetonitrile
    • 1H-Azepine-1-acetonitrile,hexahydro-
    • Azepan-1-ylacetonitrile
    • 1-azepanylacetonitrile
    • Acetonitrile,(hexahydro-1H-azepin-1-yl)
    • EINECS 259-302-8
    • hexahydro-1H-azepine-1-acetonitrile
    • Hexahydroazepin-1-yl-acetonitril
    • hexahydroazepin-1-yl-acetonitrile
    • Hexahydro-azepinyl-(1)-acetonitril
    • Hexamethylenimino-acetonitril
    • N-cyanomethylperhydroazepine
    • BF3UXM6BK7
    • NS00033183
    • N-(cyanomethyl)perhydroazepine
    • NSC-74468
    • NSC 74468
    • EN300-24052
    • (1-AZEPANYL)ACETONITRILE
    • NSC74468
    • 2-(n-Hexamethyleneimino)acetonitrile
    • Hexamethyleneiminoacetonitrile
    • Acetonitrile, (hexahydro-1H-azepin-1-yl)-
    • CS-0453642
    • A870371
    • 4-20-00-01431 (Beilstein Handbook Reference)
    • FT-0604973
    • LS-01496
    • MFCD00014115
    • AKOS000198631
    • (homopiperidin-1-yl)acetonitrile
    • BRN 0110233
    • UNII-BF3UXM6BK7
    • 54714-50-0
    • Azepan-1-yl-acetonitrile
    • (n-Hexamethyleneimino)acetonitrile
    • 1H-AZEPINE-1-ACETONITRILE, HEXAHYDRO-
    • SCHEMBL154200
    • DTXSID30203183
    • BB 0240816
    • Z168829180
    • STK502915
    • DB-052636
    • DTXCID30125674
    • ALBB-004099
    • MDL： MFCD00014115
    • Inchi： 1S/C8H14N2/c9-5-8-10-6-3-1-2-4-7-10/h1-4,6-8H2
    • InChI Key： OHKGIEVCPHMZKY-UHFFFAOYSA-N
    • SMILES： N1(CC#N)CCCCCC1

Computed Properties

  • Exact Mass: 138.11600
  • Monoisotopic Mass: 138.115698455g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 1
  • Complexity: 125
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 1.3
  • Topological Polar Surface Area: 27?2

Experimental Properties

  • Color/Form: Not available
  • Density: 0.96
  • Boiling Point: 110 °C (18 mmHg)
  • Flash Point: 84.2±11.9 °C
  • Refractive Index: 1.4725-1.4765
  • PSA: 27.03000
  • LogP: 1.32388
  • Solubility: Not available
  • Vapor Pressure: 0.1±0.4 mmHg at 25°C

2-(Azepan-1-yl)acetonitrile Security Information

2-(Azepan-1-yl)acetonitrile Customs Data

  • HS CODE：2933990090
  • Customs Data：

    China Customs Code:

    2933990090

    Overview:

    2933990090. Other heterocyclic compounds containing only nitrogen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

2-(Azepan-1-yl)acetonitrile Pricemore >>

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Chemenu
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 $ 50.00 2022-06-07
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B407633-100mg
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 $ 65.00 2022-06-07
TRC
B407633-500mg
Azepan-1-ylacetonitrile
 54714-50-0
500mg
 $ 95.00 2022-06-07
abcr
AB285961-500 mg
Hexahydro-1H-azepine-1-acetonitrile; 95%
 54714-50-0
500MG
 €151.00 2023-01-24
abcr
AB285961-1 g
Hexahydro-1H-azepine-1-acetonitrile; 95%
 54714-50-0
1g
 €172.20 2023-06-21
abcr
AB285961-5 g
Hexahydro-1H-azepine-1-acetonitrile; 95%
 54714-50-0
5g
 €389.30 2023-06-21
abcr
AB285961-10 g
Hexahydro-1H-azepine-1-acetonitrile; 95%
 54714-50-0
10g
 €539.60 2023-06-21
abcr
AB285961-25 g
Hexahydro-1H-azepine-1-acetonitrile; 95%
 54714-50-0
25g
 €1115.80 2023-06-21

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