3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid

• ChemBase ID: 31719
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: c1(=O)n(c2c(o1)ccc(c2)C(=O)O)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C9H7NO4/c1-10-6-4-5(8(11)12)2-3-7(6)14-9(10)13/h2-4H,1H3,(H,11,12)
• InChIKey: LCLAZLIVBFONSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid
• IUPAC Traditional name: 3-methyl-2-oxo-1,3-benzoxazole-5-carboxylic acid
• Synonyms: 3-Methyl-2-oxo-2,3-dihydro-benzooxazole-5-carboxylic acid; 3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid

Database IDs

• CAS Number: 154780-52-6
• MDL Number: MFCD09759336
• PubChem SID: 160995026
• PubChem CID: 9990174

CALCULATED PROPERTIES

• Acid pKa: 4.064574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59431756
• LogD (pH = 7.4): -2.267594
• Log P: 0.8532756
• Molar Refractivity: 46.6363 cm^3
• Polarizability: 17.590313 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false