1-(4-Amino-2-methylbenzoyl)-7-chloro-3,4-dihydro-1H-benzo[b]azepin-5(2H)-one - ≥98% , CAS No.137977-97-0

CAS: 137977-97-0 Cat. No.: A419448 Peso molecular: 328.8

GRADE & PURITY ≥98%

Synonyms

FT-0696492 | 1-(4-Amino-2-methylbenzoyl)-7-chloro-3,4-dihydro-1H-benzo[b]azepin-5(2H)-one | SCHEMBL1291366 | DTXSID70599037 | AKOS016005024 | 1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one | 5H-1-Benzazepin-5-one, 1-(4-amino

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

FT-0696492 | 1-(4-Amino-2-methylbenzoyl)-7-chloro-3, 4-dihydro-1H-benzo[b]azepin-5(2H)-one | SCHEMBL1291366 | DTXSID70599037 | AKOS016005024 | 1-(4-Amino-2-methylbenzoyl)-7-chloro-1, 2, 3, 4-tetrahydro-5H-1-benzazepin-5-one | 5H-1-Benzazepin-5-one, 1-(4-amino

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC(=C1)N)C(=O)N2CCCC(=O)C3=C2C=CC(=C3)Cl
• IUPAC Name: 1-(4-amino-2-methylbenzoyl)-7-chloro-3,4-dihydro-2H-1-benzazepin-5-one
• InChIKey: FLJCJPKXJWRZJB-UHFFFAOYSA-N
• INCHI: 1S/C18H17ClN2O2/c1-11-9-13(20)5-6-14(11)18(23)21-8-2-3-17(22)15-10-12(19)4-7-16(15)21/h4-7,9-10H,2-3,8,20H2,1H3
• Isómeros SMILES: CC1=C(C=CC(=C1)N)C(=O)N2CCCC(=O)C3=C2C=CC(=C3)Cl
• Peso molecular: 328.8
• Reaxy-Rn: 8434868
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8434868&ln=

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: Aminobenzoic acids and derivatives o-Toluamides Benzamides Aminotoluenes Aniline and substituted anilines Aryl alkyl ketones Benzoyl derivatives Azepines Aryl chlorides Vinylogous amides Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - O-toluamide - Toluamide - Benzamide - Benzoyl - Aryl ketone - Aryl alkyl ketone - Aniline or substituted anilines - Aminotoluene - Toluene - Azepine - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Vinylogous amide - Tertiary carboxylic acid amide - Ketone - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - 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: 328.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 328.098 Da
• Monoisotopic Mass: 328.098 Da
• Topological Polar Surface Area: 63.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 470.000
• 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