2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid

• ChemBase ID: 270686
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c12OC(C(=O)Nc2cccc1C(=O)O)C
• Canonical SMILES: O=C1Nc2cccc(c2OC1C)C(=O)O
• InChI: InChI=1S/C10H9NO4/c1-5-9(12)11-7-4-2-3-6(10(13)14)8(7)15-5/h2-5H,1H3,(H,11,12)(H,13,14)
• InChIKey: CJWMPXSPYXEIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
• IUPAC Traditional name: 2-methyl-3-oxo-2,4-dihydro-1,4-benzoxazine-8-carboxylic acid
• Synonyms: 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid

Database IDs

• MDL Number: MFCD16631264
• PubChem SID: 164326596
• PubChem CID: 50987804

CALCULATED PROPERTIES

• Acid pKa: 3.5432103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9691354
• LogD (pH = 7.4): -2.381093
• Log P: 0.9809611
• Molar Refractivity: 52.5752 cm^3
• Polarizability: 19.420013 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): 1.392

Product Information

• Purity: 95%