1,3-benzoxazole-4-carboxylic acid

• ChemBase ID: 291756
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: OC(=O)c1cccc2c1nco2
• Canonical SMILES: OC(=O)c1cccc2c1nco2
• InChI: InChI=1S/C8H5NO3/c10-8(11)5-2-1-3-6-7(5)9-4-12-6/h1-4H,(H,10,11)
• InChIKey: KRCCCWVXRVDONW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazole-4-carboxylic acid
• IUPAC Traditional name: 1,3-benzoxazole-4-carboxylic acid
• Synonyms: Benzo[d]oxazole-4-carboxylic acid

Database IDs

• CAS Number: 208772-23-0
• PubChem SID: 180677287
• PubChem CID: 18354602

CALCULATED PROPERTIES

• Acid pKa: 2.3919144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9930446
• LogD (pH = 7.4): -2.5379033
• Log P: 0.97744834
• Molar Refractivity: 39.9793 cm^3
• Polarizability: 16.17591 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%