1,3-benzoxazole-5-carboxylic acid

• ChemBase ID: 288247
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: OC(=O)c1cc2c(ocn2)cc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)nco2
• InChI: InChI=1S/C8H5NO3/c10-8(11)5-1-2-7-6(3-5)9-4-12-7/h1-4H,(H,10,11)
• InChIKey: WJBOXEGAWJHKIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazole-5-carboxylic acid
• IUPAC Traditional name: 1,3-benzoxazole-5-carboxylic acid
• Synonyms: Benzo[d]oxazole-5-carboxylic acid

Database IDs

• CAS Number: 15112-41-1
• MDL Number: MFCD09954950
• PubChem SID: 180673778
• PubChem CID: 19006767

CALCULATED PROPERTIES

• Acid pKa: 3.7728784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.750959
• LogD (pH = 7.4): -2.2971857
• Log P: 0.97744834
• Molar Refractivity: 39.9793 cm^3
• Polarizability: 16.171497 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%