3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylic acid

• ChemBase ID: 240705
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: c1(=O)n(c2c(o1)c(C(=O)O)ccc2)C
• Canonical SMILES: OC(=O)c1cccc2c1oc(=O)n2C
• InChI: InChI=1S/C9H7NO4/c1-10-6-4-2-3-5(8(11)12)7(6)14-9(10)13/h2-4H,1H3,(H,11,12)
• InChIKey: KZUACDDPWCQMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylic acid
• IUPAC Traditional name: 3-methyl-2-oxo-1,3-benzoxazole-7-carboxylic acid
• Synonyms: 3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylic acid

Database IDs

• MDL Number: MFCD22628347
• PubChem SID: 164296615
• PubChem CID: 71756614

CALCULATED PROPERTIES

• Acid pKa: 3.2175016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4075637
• LogD (pH = 7.4): -2.589038
• Log P: 0.8532756
• Molar Refractivity: 46.6363 cm^3
• Polarizability: 17.592995 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 0.827

Product Information

• Purity: 95%