1,3-benzoxazole-2-carboxylic acid

• ChemBase ID: 310515
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: c1(nc2c(o1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nc2c(o1)cccc2
• InChI: InChI=1S/C8H5NO3/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H,10,11)
• InChIKey: VKPJOERCBNIOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazole-2-carboxylic acid
• IUPAC Traditional name: 1,3-benzoxazole-2-carboxylic acid
• Synonyms: benzooxazole-2-carboxylic acid; 1,3-benzoxazole-2-carboxylic acid

Database IDs

• CAS Number: 21598-08-3
• MDL Number: MFCD06738861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3855346
• LogD (pH = 7.4): -2.1471477
• Log P: 1.3549932
• Molar Refractivity: 39.4565 cm^3
• Polarizability: 16.186157 Å^3
• Polar Surface Area: 63.33 Å^2
• Acid pKa: 2.6832325
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%