3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 77232
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: n1c(c(c(o1)c1noc(c1)C)C(=O)O)C
• Canonical SMILES: Cc1onc(c1)c1onc(c1C(=O)O)C
• InChI: InChI=1S/C9H8N2O4/c1-4-3-6(11-14-4)8-7(9(12)13)5(2)10-15-8/h3H,1-2H3,(H,12,13)
• InChIKey: ASBPDKJMOPNMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxylic acid
• Synonyms: 3-Methyl-5-(5-methylisoxazol-3-yl)isoxazole-4-carboxylic acid; 3',5-Dimethyl-3,5'-biisoxazole-4'-carboxylic acid 97%; 3-Methyl-5-(5-methylisoxazol-3-yl)isoxazole-4-carboxylic acid

Database IDs

• CAS Number: 849066-63-3
• MDL Number: MFCD01880302
• PubChem SID: 162042105
• PubChem CID: 2744621

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.5863514
• Log P: 0.6439278
• Molar Refractivity: 50.5811 cm^3
• Polarizability: 19.245592 Å^3
• Polar Surface Area: 89.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.8672063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9934986

PROPERTIES

Physical Property

• Melting Point: 167-168°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%