4-(1,3-oxazol-2-yl)benzoic acid

• ChemBase ID: 293201
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: O=C(O)c1ccc(c2ncco2)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ncco1
• InChI: InChI=1S/C10H7NO3/c12-10(13)8-3-1-7(2-4-8)9-11-5-6-14-9/h1-6H,(H,12,13)
• InChIKey: NSWZKCPOERCLNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-oxazol-2-yl)benzoic acid
• IUPAC Traditional name: 4-(1,3-oxazol-2-yl)benzoic acid
• Synonyms: 4-(Oxazol-2-yl)benzoic acid

Database IDs

• CAS Number: 597561-78-9
• MDL Number: MFCD11040380
• PubChem SID: 180678732
• PubChem CID: 21085871

CALCULATED PROPERTIES

• Acid pKa: 3.7519515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15138265
• LogD (pH = 7.4): -1.6864152
• Log P: 1.5974903
• Molar Refractivity: 59.1252 cm^3
• Polarizability: 18.928623 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%