6,7,8-trimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one

• ChemBase ID: 240934
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1(c(c2c(cc1OC)CC(=O)NCC2)OC)OC
• Canonical SMILES: COc1cc2CC(=O)NCCc2c(c1OC)OC
• InChI: InChI=1S/C13H17NO4/c1-16-10-6-8-7-11(15)14-5-4-9(8)12(17-2)13(10)18-3/h6H,4-5,7H2,1-3H3,(H,14,15)
• InChIKey: IYOASJAGIOFJGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7,8-trimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one
• IUPAC Traditional name: 6,7,8-trimethoxy-1,3,4,5-tetrahydro-3-benzazepin-2-one
• Synonyms: 6,7,8-trimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one

Database IDs

• MDL Number: MFCD22392235
• PubChem SID: 164296844
• PubChem CID: 21824587

CALCULATED PROPERTIES

• Acid pKa: 13.837147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5946022
• LogD (pH = 7.4): 0.5946021
• Log P: 0.5946023
• Molar Refractivity: 66.7837 cm^3
• Polarizability: 25.757154 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.105

Product Information

• Purity: 95%