dimethyl-1,3-oxazole-5-carboxylic acid

• ChemBase ID: 15127
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: c1(nc(oc1C(=O)O)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)O)C
• InChI: InChI=1S/C6H7NO3/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)
• InChIKey: JLSFKHJNJFXGAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,3-oxazole-5-carboxylic acid
• IUPAC Traditional name: dimethyl-1,3-oxazole-5-carboxylic acid
• Synonyms: 2,4-dimethyloxazole-5-carboxylic acid; 2,4-Dimethyl-oxazole-5-carboxylic acid; dimethyl-1,3-oxazole-5-carboxylic acid; 2,4-dimethyl-1,3-oxazole-5-carboxylic acid

Database IDs

• CAS Number: 2510-37-4
• MDL Number: MFCD06011090
• PubChem SID: 160978434
• PubChem CID: 1132979

CALCULATED PROPERTIES

• Acid pKa: 2.8784087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.82544
• LogD (pH = 7.4): -3.7402713
• Log P: -0.25284386
• Molar Refractivity: 32.9333 cm^3
• Polarizability: 12.328461 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.213

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%