4-(1,3-oxazol-5-yl)benzoic acid

• ChemBase ID: 80636
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: n1coc(c1)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1cnco1
• InChI: InChI=1S/C10H7NO3/c12-10(13)8-3-1-7(2-4-8)9-5-11-6-14-9/h1-6H,(H,12,13)
• InChIKey: MCPBXFWYUHYSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-oxazol-5-yl)benzoic acid
• IUPAC Traditional name: 4-(1,3-oxazol-5-yl)benzoic acid
• Synonyms: 4-(1,3-Oxazol-5-yl)benzoic acid

Database IDs

• CAS Number: 250161-45-6
• MDL Number: MFCD02682033
• PubChem SID: 162067756
• PubChem CID: 2776414

CALCULATED PROPERTIES

• Acid pKa: 3.848538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5156947
• LogD (pH = 7.4): -2.0996246
• Log P: 1.1399466
• Molar Refractivity: 49.0373 cm^3
• Polarizability: 19.588728 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 301-302°C; 312 - 314°C
• Hydrophobicity(logP): 1.744

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%