(Z)-7，8-dimethoxy-1H-benzo[d]azepin-2(3H)-one - ≥95% , CAS No.85175-65-1

CAS: 85175-65-1 Cat. No.: D727311 Peso molecular: 297.78 Número EC: 825-254-7 PubChem CID: 13092510

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 2.2

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C2CC(=O)N(CCC2=C1)CCCCl)OC
• IUPAC Name: 3-(3-chloropropyl)-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
• InChIKey: UKLLLQWDPVQNPO-UHFFFAOYSA-N
• INCHI: 1S/C15H20ClNO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h8-9H,3-7,10H2,1-2H3
• Isómeros SMILES: COC1=C(C=C2CC(=O)N(CCC2=C1)CCCCl)OC
• PubChem CID: 13092510
• Peso molecular: 297.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: Anisoles Azepines Alkyl aryl ethers Tertiary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Anisole - Phenol ether - Alkyl aryl ether - Azepine - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl chloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon 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

Propiedades químicas y físicas

• Peso molecular: 297.780 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 297.113 Da
• Monoisotopic Mass: 297.113 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 326.000
• 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