3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid

• ChemBase ID: 44142
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: N1c2c(OCC1=O)cc(C(=O)O)cc2
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)O
• InChI: InChI=1S/C9H7NO4/c11-8-4-14-7-3-5(9(12)13)1-2-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
• InChIKey: JUPRMLOKNXQWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
• IUPAC Traditional name: 3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxylic acid
• Synonyms: 3-Oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylicacid; 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid

Database IDs

• CAS Number: 214848-62-1
• MDL Number: MFCD07774185
• PubChem SID: 162048905
• PubChem CID: 17760264

CALCULATED PROPERTIES

• Acid pKa: 3.942358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1526988
• LogD (pH = 7.4): -2.779012
• Log P: 0.41219684
• Molar Refractivity: 48.0813 cm^3
• Polarizability: 17.598438 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 321 - 323°C; 332 - 334 °C; 332-334°C
• Hydrophobicity(logP): 0.873

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%