7-bromo-2,3,4,5-tetrahydro-1H-1-benzazepine

• ChemBase ID: 246438
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: c12c(cc(cc2)Br)CCCCN1
• Canonical SMILES: Brc1ccc2c(c1)CCCCN2
• InChI: InChI=1S/C10H12BrN/c11-9-4-5-10-8(7-9)3-1-2-6-12-10/h4-5,7,12H,1-3,6H2
• InChIKey: RFJIXWJKZNGFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16294555
• PubChem SID: 164302348
• PubChem CID: 12148829

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0604537
• LogD (pH = 7.4): 3.1426466
• Log P: 3.1438024
• Molar Refractivity: 56.3862 cm^3
• Polarizability: 20.759388 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 3.909

Product Information

• Purity: 95%