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

• ChemBase ID: 293390
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: O=C1c2cc(C)cc(C)c2NCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)C(=O)CCCN2
• InChI: InChI=1S/C12H15NO/c1-8-6-9(2)12-10(7-8)11(14)4-3-5-13-12/h6-7,13H,3-5H2,1-2H3
• InChIKey: NHRMNGWYLGVOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886367-24-4
• MDL Number: MFCD07374508
• PubChem SID: 180678921
• PubChem CID: 46835557

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+%