Cas no 204078-93-3 (Benzonitrile,2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-)

Benzonitrile,2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)- is a heterocyclic compound featuring a benzonitrile core substituted with a hexahydro-4-methyl-1,4-diazepine moiety. This structure imparts unique reactivity and functional versatility, making it valuable in pharmaceutical and agrochemical synthesis. The compound’s diazepine ring contributes to its potential as a building block for bioactive molecules, particularly in the development of ligands or intermediates for drug discovery. Its nitrile group offers further derivatization opportunities, enabling transformations into amines, acids, or heterocycles. The methyl substitution on the diazepine ring enhances stability while maintaining synthetic flexibility. Suitable for controlled reactions, this compound is often utilized in research settings requiring precise molecular modifications.
Benzonitrile,2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)- structure
204078-93-3 structure
Product Name:Benzonitrile,2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-
CAS No:204078-93-3
MF:C13H17N3
MW:215.294182538986
MDL:MFCD09065002
CID:252174
PubChem ID:23293055
Update Time:2025-10-30

Benzonitrile,2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)- Chemical and Physical Properties

Names and Identifiers

    • Benzonitrile,2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-
    • 2-(4-Methyl-1,4-diazepan-1-yl)benzonitrile
    • 2-(4-methylperhydro-1,4-diazepin-1-yl)benzonitrile
    • 2-(4-Methyl-1-homopiperazinyl)benzonitrile
    • 2-(4-METHYLHOMOPIPERAZIN-1-YL)BENZONITRILE
    • AG-E-49592
    • CC60416
    • CTK4E4144
    • KB-83579
    • SBB095137
    • SureCN7519957
    • 204078-93-3
    • SCHEMBL7519957
    • WKJLOVRBRYDGGK-UHFFFAOYSA-N
    • DTXSID00632628
    • FT-0751993
    • CS-0205550
    • 2-(4-methyl-1, 4-diazepan-1-yl)benzonitrile
    • AKOS009045640
    • AS-9264
    • MFCD09065002
    • MDL： MFCD09065002
    • Inchi： 1S/C13H17N3/c1-15-7-4-8-16(10-9-15)13-6-3-2-5-12(13)11-14/h2-3,5-6H,4,7-10H2,1H3
    • InChI Key： WKJLOVRBRYDGGK-UHFFFAOYSA-N
    • SMILES： N1(C2C=CC=CC=2C#N)CCN(C)CCC1

Computed Properties

  • Exact Mass: 215.14200
  • Monoisotopic Mass: 215.142247555g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 1
  • Complexity: 268
  • 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
  • XLogP3: 1.9
  • Topological Polar Surface Area: 30.3?2

Experimental Properties

  • Density: 1.11
  • Boiling Point: 359.9°Cat760mmHg
  • Flash Point: 155.1°C
  • Refractive Index: 1.587
  • PSA: 30.27000
  • LogP: 1.70308

Benzonitrile,2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)- Security Information

  • Hazard Statement： Corrosive
  • Hazardous Material Identification： C

Benzonitrile,2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)- 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%

Benzonitrile,2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)- Pricemore >>

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