3-chloro-4-methyl-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 77810
• Molecular Formular: C5H4ClNO3
• Molecular Mass: 161.54316
• Monoisotopic Mass: 160.98797067
• SMILES: n1c(c(c(o1)C(=O)O)C)Cl
• Canonical SMILES: OC(=O)c1onc(c1C)Cl
• InChI: InChI=1S/C5H4ClNO3/c1-2-3(5(8)9)10-7-4(2)6/h1H3,(H,8,9)
• InChIKey: VZDQOOMDLLMPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methyl-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-chloro-4-methyl-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-Chloro-4-methylisoxazole-5-carboxylic acid

Database IDs

• CAS Number: 272773-09-8
• MDL Number: MFCD11035745
• PubChem SID: 162042675
• PubChem CID: 26370380

CALCULATED PROPERTIES

• Acid pKa: 2.7581348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.424025
• LogD (pH = 7.4): -2.2441638
• Log P: 1.2530185
• Molar Refractivity: 35.541 cm^3
• Polarizability: 12.6770735 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive