7,9-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one hydrochloride

• ChemBase ID: 289010
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: O=C1c2cc(C)cc(C)c2NCCC1.Cl
• Canonical SMILES: Cc1cc(C)c2c(c1)C(=O)CCCN2.Cl
• InChI: InChI=1S/C12H15NO.ClH/c1-8-6-9(2)12-10(7-8)11(14)4-3-5-13-12;/h6-7,13H,3-5H2,1-2H3;1H
• InChIKey: BVVXSFNPPTUJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,9-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one hydrochloride
• IUPAC Traditional name: 7,9-dimethyl-1,2,3,4-tetrahydro-1-benzazepin-5-one hydrochloride
• Synonyms: 7,9-Dimethyl-3,4-dihydro-1H-benzo[b]azepin-5(2H)-one hydrochloride

Database IDs

• CAS Number: 1259393-22-0
• MDL Number: MFCD21603633
• PubChem SID: 180674541
• PubChem CID: 57347307

CALCULATED PROPERTIES

• Acid pKa: 11.742936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9075172
• LogD (pH = 7.4): 2.907511
• Log P: 2.9075172
• Molar Refractivity: 59.6323 cm^3
• Polarizability: 21.68767 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%