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

• ChemBase ID: 64981
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: s1c(cnc1C)C(=O)O
• Canonical SMILES: Cc1ncc(s1)C(=O)O
• InChI: InChI=1S/C5H5NO2S/c1-3-6-2-4(9-3)5(7)8/h2H,1H3,(H,7,8)
• InChIKey: QCXCIYPOMMIBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40004-69-1
• MDL Number: MFCD01760300
• PubChem SID: 162030720
• PubChem CID: 98845

CALCULATED PROPERTIES

• Acid pKa: 3.2831264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6908926
• LogD (pH = 7.4): -2.8922374
• Log P: 0.40007612
• Molar Refractivity: 32.7474 cm^3
• Polarizability: 12.362848 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.13

Safety Information

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

Product Information

• Purity: 95%; 97%