3-methyl-1,2-thiazole-5-carboxylic acid

• ChemBase ID: 54235
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: c1(C)cc(sn1)C(=O)O
• Canonical SMILES: Cc1cc(sn1)C(=O)O
• InChI: InChI=1S/C5H5NO2S/c1-3-2-4(5(7)8)9-6-3/h2H,1H3,(H,7,8)
• InChIKey: YANZAAFELHVNQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2-thiazole-5-carboxylic acid
• IUPAC Traditional name: 3-methyl-1,2-thiazole-5-carboxylic acid
• Synonyms: 3-Methyl-isothiazole-5-carboxylic acid

Database IDs

• CAS Number: 66975-83-5
• MDL Number: MFCD11110341
• PubChem SID: 162058998
• PubChem CID: 274092

CALCULATED PROPERTIES

• Acid pKa: 3.2267933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.423413
• LogD (pH = 7.4): -2.5830817
• Log P: 0.72568417
• Molar Refractivity: 33.6308 cm^3
• Polarizability: 12.371644 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%