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

• ChemBase ID: 67561
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: s1c(ncc1C)C(=O)O
• Canonical SMILES: Cc1cnc(s1)C(=O)O
• InChI: InChI=1S/C5H5NO2S/c1-3-2-6-4(9-3)5(7)8/h2H,1H3,(H,7,8)
• InChIKey: UYDGNRLMYZMDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61291-21-2
• MDL Number: MFCD08060736; MFCD16660187
• PubChem SID: 162033296
• PubChem CID: 21877349

CALCULATED PROPERTIES

• Acid pKa: 3.0077193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1520075
• LogD (pH = 7.4): -2.1618803
• Log P: 1.3130271
• Molar Refractivity: 33.0561 cm^3
• Polarizability: 12.367537 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/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%