1,2-oxazole-4-carboxylic acid

• ChemBase ID: 24822
• Molecular Formular: C4H3NO3
• Molecular Mass: 113.07152
• Monoisotopic Mass: 113.01129296
• SMILES: c1(C(=O)O)conc1
• Canonical SMILES: OC(=O)c1conc1
• InChI: InChI=1S/C4H3NO3/c6-4(7)3-1-5-8-2-3/h1-2H,(H,6,7)
• InChIKey: LYPXTDXYEQEIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 1,2-oxazole-4-carboxylic acid
• Synonyms: 4-Carboxyisoxazole; 1,2-Oxazole-4-carboxylic acid; 4-Carboxy-1,2-oxazole; 1,2-oxazole-4-carboxylic acid; 4-isoxazolecarboxylic acid; Isoxazole-4-carboxylic acid

Database IDs

• CAS Number: 6436-62-0; 6436-62-0
• MDL Number: MFCD06738806
• PubChem SID: 160988129
• PubChem CID: 3014488

CALCULATED PROPERTIES

• Acid pKa: 4.1493654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.371345
• LogD (pH = 7.4): -3.0718877
• Log P: -0.0046258764
• Molar Refractivity: 24.7562 cm^3
• Polarizability: 8.872965 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C; 99 - 101°C
• Hydrophobicity(logP): 0.347

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%