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

• ChemBase ID: 76901
• Molecular Formular: C5H4ClNO3
• Molecular Mass: 161.54316
• Monoisotopic Mass: 160.98797067
• SMILES: n1c(c(c(o1)Cl)C)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1C)Cl
• InChI: InChI=1S/C5H4ClNO3/c1-2-3(5(8)9)7-10-4(2)6/h1H3,(H,8,9)
• InChIKey: UTIIHJGDHSSJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3357-01-5
• MDL Number: MFCD09864811
• PubChem SID: 162041800
• PubChem CID: 26369893

CALCULATED PROPERTIES

• Acid pKa: 3.671555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6125833
• LogD (pH = 7.4): -2.1030092
• Log P: 1.2137011
• Molar Refractivity: 34.2313 cm^3
• Polarizability: 12.689276 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant