1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethan-1-one hydrochloride

• ChemBase ID: 243561
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: c1(cc2c(cc1)CCNCC2)C(=O)C.Cl
• Canonical SMILES: CC(=O)c1ccc2c(c1)CCNCC2.Cl
• InChI: InChI=1S/C12H15NO.ClH/c1-9(14)11-3-2-10-4-6-13-7-5-12(10)8-11;/h2-3,8,13H,4-7H2,1H3;1H
• InChIKey: DGDHQQAMCAPHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone hydrochloride
• Synonyms: 1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22578702
• PubChem SID: 164299471
• PubChem CID: 71757281

CALCULATED PROPERTIES

• Acid pKa: 16.215899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.790751
• LogD (pH = 7.4): -0.95837843
• Log P: 1.4177918
• Molar Refractivity: 57.7734 cm^3
• Polarizability: 22.07836 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.443

Product Information

• Purity: 95%