1-Propyl-1,4-diazepane - ≥98% , CAS No.3619-74-7

CAS: 3619-74-7 Cat. No.: P1063598 Formula: C₈H₁₈N₂ Peso molecolare: 142.246 Numero EC: 156-773-0 PubChem CID: 12261797

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: CCCN1CCCNCC1
• IUPAC Name: 1-propyl-1,4-diazepane
• InChIKey: GXRSWAZGYHZTSQ-UHFFFAOYSA-N
• INCHI: 1S/C8H18N2/c1-2-6-10-7-3-4-9-5-8-10/h9H,2-8H2,1H3
• Isomeri SMILES: CCCN1CCCNCC1
• PubChem CID: 12261797
• Peso molecolare: 142.246

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazepanes
      • Subclass 1,4-diazepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazepanes
• Subclass: 1,4-diazepanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-diazepanes
• Alternative Parents: Trialkylamines Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,4-diazepane - Tertiary aliphatic amine - Tertiary amine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 1,4-diazepanes. These are diazepanes having the two nitrogen atoms at position 1 and 4 of the diazepane ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Peso molecolare: 142.240 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 142.147 Da
• Monoisotopic Mass: 142.147 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 83.300
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1