3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid

• ChemBase ID: 55906
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: N1c2cc(C(=O)O)ccc2OCC1=O
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)C(=O)O
• InChI: InChI=1S/C9H7NO4/c11-8-4-14-7-2-1-5(9(12)13)3-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
• InChIKey: CIYUDMUBYRVMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
• IUPAC Traditional name: 3-oxo-2,4-dihydro-1,4-benzoxazine-6-carboxylic acid
• Synonyms: 3-Oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid; 3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carboxylic acid

Database IDs

• CAS Number: 134997-87-8
• MDL Number: MFCD03036647
• PubChem SID: 162060669
• PubChem CID: 706121

CALCULATED PROPERTIES

• Acid pKa: 4.205427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.901354
• LogD (pH = 7.4): -2.617584
• Log P: 0.41219684
• Molar Refractivity: 48.0813 cm^3
• Polarizability: 17.59809 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 230°C
• Hydrophobicity(logP): 0.873

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%