7-Amino-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one - ≥97% , CAS No.22245-92-7

CAS: 22245-92-7 Cat. No.: A632153 Molecular Weight: 176.22 EC Number: 895-862-5 PubChem CID: 8167210

GRADE & PURITY ≥97%

Synonyms

7-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one | SY190832 | MFCD09260841 | PB29619 | AKOS009165943 | SCHEMBL519951 | 7-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one | A852081 | AS-42137 | Z291280252 | 7-AMINO-4,5-DIHYDRO-1H-BENZO[B]AZEPIN-2(3H)-ONE | 7-am

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

7-amino-1, 3, 4, 5-tetrahydro-1-benzazepin-2-one | SY190832 | MFCD09260841 | PB29619 | AKOS009165943 | SCHEMBL519951 | 7-amino-2, 3, 4, 5-tetrahydro-1H-1-benzazepin-2-one | A852081 | AS-42137 | Z291280252 | 7-AMINO-4, 5-DIHYDRO-1H-BENZO[B]AZEPIN-2(3H)-ONE | 7-am

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC2=C(C=CC(=C2)N)NC(=O)C1
• IUPAC Name: 7-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one
• InChIKey: QEZZUFANNFFZIH-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O/c11-8-4-5-9-7(6-8)2-1-3-10(13)12-9/h4-6H,1-3,11H2,(H,12,13)
• Isomeric SMILES: C1CC2=C(C=CC(=C2)N)NC(=O)C1
• Alternate CAS: 22245-92-7
• PubChem CID: 8167210
• Molecular Weight: 176.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: Azepines Benzenoids Secondary carboxylic acid amides Lactams Amino acids and derivatives Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Azepine - Benzenoid - Secondary carboxylic acid amide - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 176.210 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 176.095 Da
• Monoisotopic Mass: 176.095 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• 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