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

• ChemBase ID: 44174
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: N1C(=O)C(Oc2c1cc(C(=O)O)cc2)C
• Canonical SMILES: O=C1Nc2cc(ccc2OC1C)C(=O)O
• InChI: InChI=1S/C10H9NO4/c1-5-9(12)11-7-4-6(10(13)14)2-3-8(7)15-5/h2-5H,1H3,(H,11,12)(H,13,14)
• InChIKey: JDFHPMWWJCAFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
• IUPAC Traditional name: 2-methyl-3-oxo-2,4-dihydro-1,4-benzoxazine-6-carboxylic acid
• Synonyms: 2-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid

Database IDs

• MDL Number: MFCD11207468
• PubChem SID: 162048937
• PubChem CID: 43154879

CALCULATED PROPERTIES

• Acid pKa: 4.201622
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3361897
• LogD (pH = 7.4): -2.0514207
• Log P: 0.9809611
• Molar Refractivity: 52.5752 cm^3
• Polarizability: 19.417408 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265 °C; 263-265°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%