1,3-oxazole-2-carboxylic acid

• ChemBase ID: 293459
• Molecular Formular: C4H3NO3
• Molecular Mass: 113.07152
• Monoisotopic Mass: 113.01129296
• SMILES: O=C(c1ncco1)O
• Canonical SMILES: OC(=O)c1ncco1
• InChI: InChI=1S/C4H3NO3/c6-4(7)3-5-1-2-8-3/h1-2H,(H,6,7)
• InChIKey: CQHYICHMGNSGQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazole-2-carboxylic acid
• IUPAC Traditional name: 1,3-oxazole-2-carboxylic acid
• Synonyms: oxazole-2-carboxylic acid; 2-Oxazolecarboxylic acid

Database IDs

• CAS Number: 33123-68-1; 672948-03-7
• MDL Number: MFCD04114935
• PubChem SID: 180678990
• PubChem CID: 12981183

CALCULATED PROPERTIES

• Acid pKa: 2.70225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.774298
• LogD (pH = 7.4): -3.5506914
• Log P: -0.049735002
• Molar Refractivity: 23.5008 cm^3
• Polarizability: 8.875965 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%