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

• ChemBase ID: 40328
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: C1(C(=O)Nc2c(O1)cccc2)(C(=O)O)C
• Canonical SMILES: O=C1Nc2ccccc2OC1(C)C(=O)O
• InChI: InChI=1S/C10H9NO4/c1-10(9(13)14)8(12)11-6-4-2-3-5-7(6)15-10/h2-5H,1H3,(H,11,12)(H,13,14)
• InChIKey: HNDTULADLKGMDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 154365-40-9
• MDL Number: MFCD04124544
• PubChem SID: 162045091
• PubChem CID: 3399887

CALCULATED PROPERTIES

• Acid pKa: 3.1111388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1786005
• LogD (pH = 7.4): -2.2781487
• Log P: 1.1816978
• Molar Refractivity: 51.5185 cm^3
• Polarizability: 19.44471 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194 °C; 192-194°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%