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

• ChemBase ID: 44153
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: N1(c2c(OCC1=O)cc(C(=O)O)cc2)C
• Canonical SMILES: O=C1COc2c(N1C)ccc(c2)C(=O)O
• InChI: InChI=1S/C10H9NO4/c1-11-7-3-2-6(10(13)14)4-8(7)15-5-9(11)12/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: DWACAMRHWXPDGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
• IUPAC Traditional name: 4-methyl-3-oxo-2H-1,4-benzoxazine-7-carboxylic acid
• Synonyms: 4-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid

Database IDs

• MDL Number: MFCD11553038
• PubChem SID: 162048916
• PubChem CID: 10608394

CALCULATED PROPERTIES

• Acid pKa: 3.9309692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2995967
• LogD (pH = 7.4): -2.9210532
• Log P: 0.2762629
• Molar Refractivity: 51.1972 cm^3
• Polarizability: 19.4173 Å^3
• Polar Surface Area: 66.84 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%