3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid

• ChemBase ID: 270661
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: c1(c2OCC(=O)Nc2ccc1)C(=O)O
• Canonical SMILES: O=C1COc2c(N1)cccc2C(=O)O
• InChI: InChI=1S/C9H7NO4/c11-7-4-14-8-5(9(12)13)2-1-3-6(8)10-7/h1-3H,4H2,(H,10,11)(H,12,13)
• InChIKey: GFIIVSMKGXZHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
• IUPAC Traditional name: 3-oxo-2,4-dihydro-1,4-benzoxazine-8-carboxylic acid
• Synonyms: 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid

Database IDs

• MDL Number: MFCD11878407
• PubChem SID: 164326571
• PubChem CID: 18354941

CALCULATED PROPERTIES

• Acid pKa: 3.549718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.531632
• LogD (pH = 7.4): -2.9477599
• Log P: 0.41219684
• Molar Refractivity: 48.0813 cm^3
• Polarizability: 17.600664 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 311 - 313°C
• Hydrophobicity(logP): 0.873

Product Information

• Purity: 95%