7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one

• ChemBase ID: 256989
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c12c(cc(c(c1)OC)OC)CCNC(=O)C2
• Canonical SMILES: COc1cc2CC(=O)NCCc2cc1OC
• InChI: InChI=1S/C12H15NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h5-6H,3-4,7H2,1-2H3,(H,13,14)
• InChIKey: RXKTVGMZJMDNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one
• IUPAC Traditional name: 7,8-dimethoxy-1,3,4,5-tetrahydro-3-benzazepin-2-one
• Synonyms: 7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one; 7,8-Dimethoxy-1,3,4,5-tetrahydrobenzo[d]azepin-2-one

Database IDs

• CAS Number: 20925-64-8
• MDL Number: MFCD01830853
• PubChem SID: 164312899
• PubChem CID: 11401769

CALCULATED PROPERTIES

• Acid pKa: 14.004391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7522735
• LogD (pH = 7.4): 0.75227344
• Log P: 0.75227356
• Molar Refractivity: 60.3205 cm^3
• Polarizability: 23.216845 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 0.463

Product Information

• Purity: 95%; 95+%