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

• ChemBase ID: 68123
• Molecular Formular: C10H10ClNO
• Molecular Mass: 195.6455
• Monoisotopic Mass: 195.04509163
• SMILES: N1c2c(C(=O)CCC1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=O)CCCN2
• InChI: InChI=1S/C10H10ClNO/c11-7-3-4-9-8(6-7)10(13)2-1-5-12-9/h3-4,6,12H,1-2,5H2
• InChIKey: AHESNFIUAHTYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one
• IUPAC Traditional name: 7-chloro-1,2,3,4-tetrahydro-1-benzazepin-5-one
• Synonyms: 7-Chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one

Database IDs

• CAS Number: 160129-45-3
• MDL Number: MFCD06738694
• PubChem SID: 162033855
• PubChem CID: 22903483

CALCULATED PROPERTIES

• Acid pKa: 11.844566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4836755
• LogD (pH = 7.4): 2.4847043
• Log P: 2.484719
• Molar Refractivity: 54.3547 cm^3
• Polarizability: 20.021011 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%