3-Bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one - ≥98% , CAS No.86499-96-9

CAS: 86499-96-9 Cat. No.: B153195 Peso molecular: 240.1 Número EC: 617-868-7

GRADE & PURITY ≥98%

Synonyms

3-Bromo-2,3,4,5-tetrahydro-2H-benzo[b]azepin-2-one | 2h-1-benzazepin-2-one, 3-bromo-1,3,4,5-tetrahydro- | 3-bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one | AC-6870 | 3-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one | EN300-171678 | JMXPGCGROVEPID-UHFFFAOYSA

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-Bromo-2, 3, 4, 5-tetrahydro-2H-benzo[b]azepin-2-one | 2h-1-benzazepin-2-one, 3-bromo-1, 3, 4, 5-tetrahydro- | 3-bromo-1, 3, 4, 5-tetrahydro-2H-1-benzazepin-2-one | AC-6870 | 3-bromo-1, 3, 4, 5-tetrahydro-1-benzazepin-2-one | EN300-171678 | JMXPGCGROVEPID-UHFFFAOYSA

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488193057
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193057
• Sonrisas canónicas: C1CC2=CC=CC=C2NC(=O)C1Br
• IUPAC Name: 3-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one
• InChIKey: JMXPGCGROVEPID-UHFFFAOYSA-N
• INCHI: 1S/C10H10BrNO/c11-8-6-5-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5-6H2,(H,12,13)
• Isómeros SMILES: C1CC2=CC=CC=C2NC(=O)C1Br
• Peso molecular: 240.1
• Reaxy-Rn: 6396260
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6396260&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: Azepines Benzenoids Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Azepine - Benzenoid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Alkyl bromide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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

• Punto de fusión (°C): 177 °C
• Peso molecular: 240.100 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 238.995 Da
• Monoisotopic Mass: 238.995 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 207.000
• 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