dimethyl-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 33766
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: c1(noc(c1C)C)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1C)C
• InChI: InChI=1S/C6H7NO3/c1-3-4(2)10-7-5(3)6(8)9/h1-2H3,(H,8,9)
• InChIKey: KLPASEZGNSBTBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100047-61-8
• MDL Number: MFCD05667138
• PubChem SID: 160997073
• PubChem CID: 7018552

CALCULATED PROPERTIES

• Acid pKa: 3.6987736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70578635
• LogD (pH = 7.4): -2.2117608
• Log P: 1.0942072
• Molar Refractivity: 34.5751 cm^3
• Polarizability: 12.332457 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false