2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione

• ChemBase ID: 256093
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: C1(=O)NC(=O)COc2c1cccc2
• Canonical SMILES: O=C1COc2c(C(=O)N1)cccc2
• InChI: InChI=1S/C9H7NO3/c11-8-5-13-7-4-2-1-3-6(7)9(12)10-8/h1-4H,5H2,(H,10,11,12)
• InChIKey: LASIQOVJNPVKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione
• IUPAC Traditional name: 2,4-dihydro-1,4-benzoxazepine-3,5-dione
• Synonyms: 1,4-benzoxazepine-3,5(2H,4H)-dione

Database IDs

• CAS Number: 14151-88-3
• MDL Number: MFCD00218947
• PubChem SID: 164312003
• PubChem CID: 726630

CALCULATED PROPERTIES

• Acid pKa: 7.0041976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31989965
• LogD (pH = 7.4): -0.19661225
• Log P: 0.35615218
• Molar Refractivity: 44.6064 cm^3
• Polarizability: 16.921253 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.665

Product Information

• Purity: 95%