7,8-dimethoxy-2,3-dihydro-1H-3-benzazepin-2-one

• ChemBase ID: 87391
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: O(c1cc2c(cc1OC)CC(=O)NC=C2)C
• Canonical SMILES: COc1cc2CC(=O)NC=Cc2cc1OC
• InChI: InChI=1S/C12H13NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h3-6H,7H2,1-2H3,(H,13,14)
• InChIKey: CPNZASIAJKSBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-2,3-dihydro-1H-3-benzazepin-2-one
• IUPAC Traditional name: 7,8-dimethoxy-1,3-dihydro-3-benzazepin-2-one
• Synonyms: 1,3-Dihydro-7,8-dimethoxybenzo[d]azepin-2-one; 1,3-Dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one; 7,8-dimethoxy-1H-benzo[d]azepin-2(3H)-one; 7,8-Dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one

Database IDs

• CAS Number: 73942-87-7
• PubChem SID: 162074494
• PubChem CID: 1482373

CALCULATED PROPERTIES

• Acid pKa: 13.2594595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84695256
• LogD (pH = 7.4): 0.846952
• Log P: 0.84695256
• Molar Refractivity: 60.4136 cm^3
• Polarizability: 23.043478 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds