2-(2-Methylphenyl)azepane - ≥98% , CAS No.133745-39-8

CAS: 133745-39-8 Cat. No.: M1054028 Formula: C₁₃H₁₉N Peso molecolare: 189.29 PubChem CID: 4214352

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: CC1=CC=CC=C1C2CCCCCN2
• IUPAC Name: 2-(2-methylphenyl)azepane
• InChIKey: CIBNCGKWGANWBA-UHFFFAOYSA-N
• INCHI: 1S/C13H19N/c1-11-7-4-5-8-12(11)13-9-3-2-6-10-14-13/h4-5,7-8,13-14H,2-3,6,9-10H2,1H3
• Isomeri SMILES: CC1=CC=CC=C1C2CCCCCN2
• PubChem CID: 4214352
• Peso molecolare: 189.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azepanes
• Alternative Parents: Toluenes Aralkylamines Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - Toluene - Azepane - Benzenoid - Monocyclic benzene moiety - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
• 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: 189.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 189.152 Da
• Monoisotopic Mass: 189.152 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 167.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1