3-bromo-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one

• ChemBase ID: 121989
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: N1C(=O)C(CCc2c1cccc2)Br
• Canonical SMILES: O=C1Nc2ccccc2CCC1Br
• InChI: 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)
• InChIKey: JMXPGCGROVEPID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
• IUPAC Traditional name: 3-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one
• Synonyms: 3-bromo-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one; 3-Bromo-2,3,4,5-tetrahydro-2H-benzo[b]azepin-2-one

Database IDs

• CAS Number: 86499-96-9
• MDL Number: MFCD03085918
• PubChem SID: 162216342
• PubChem CID: 2757184

CALCULATED PROPERTIES

• Acid pKa: 13.275329
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6302087
• LogD (pH = 7.4): 2.6302083
• Log P: 2.6302087
• Molar Refractivity: 56.3136 cm^3
• Polarizability: 20.878065 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%