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

• ChemBase ID: 67562
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: s1c(nc(c1)C)C(=O)O
• Canonical SMILES: Cc1csc(n1)C(=O)O
• InChI: InChI=1S/C5H5NO2S/c1-3-2-9-4(6-3)5(7)8/h2H,1H3,(H,7,8)
• InChIKey: GNGDWDFLILPTKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-methyl-1,3-thiazole-2-carboxylic acid
• Synonyms: 4-Methylthiazole-2-carboxylic acid; 4-Methyl-1,3-thiazole-2-carboxylic acid

Database IDs

• CAS Number: 14542-16-6
• MDL Number: MFCD07377486
• PubChem SID: 162033297
• PubChem CID: 22499336

CALCULATED PROPERTIES

• Acid pKa: 2.960697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.701624
• LogD (pH = 7.4): -2.6807678
• Log P: 0.79853654
• Molar Refractivity: 32.5913 cm^3
• Polarizability: 12.364125 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%