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

• ChemBase ID: 244723
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: N1c2c(cc(cc2)Br)CCCC1=O
• Canonical SMILES: O=C1CCCc2c(N1)ccc(c2)Br
• InChI: InChI=1S/C10H10BrNO/c11-8-4-5-9-7(6-8)2-1-3-10(13)12-9/h4-6H,1-3H2,(H,12,13)
• InChIKey: RVPUXBJFIDCMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
• IUPAC Traditional name: 7-bromo-1,3,4,5-tetrahydro-1-benzazepin-2-one
• Synonyms: 7-bromo-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one

Database IDs

• MDL Number: MFCD07371648
• PubChem SID: 164300633
• PubChem CID: 14978111

CALCULATED PROPERTIES

• Acid pKa: 13.841124
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7299402
• LogD (pH = 7.4): 2.72994
• Log P: 2.7299402
• Molar Refractivity: 56.4097 cm^3
• Polarizability: 20.963175 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.826

Product Information

• Purity: 95%