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

• ChemBase ID: 64485
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: c1(ncsc1C)C(=O)O
• Canonical SMILES: Cc1scnc1C(=O)O
• InChI: InChI=1S/C5H5NO2S/c1-3-4(5(7)8)6-2-9-3/h2H,1H3,(H,7,8)
• InChIKey: OIWNDJQQIMISPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-1,3-thiazole-4-carboxylic acid
• Synonyms: 5-Methylthiazole-4-carboxylic acid; 4-Carboxy-5-methyl-1,3-thiazole; 5-Methyl-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 120237-76-5
• MDL Number: MFCD06738813
• PubChem SID: 162030224
• PubChem CID: 14109320

CALCULATED PROPERTIES

• Acid pKa: 3.0466623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.13032
• LogD (pH = 7.4): -2.1518073
• Log P: 1.3213327
• Molar Refractivity: 33.2069 cm^3
• Polarizability: 12.360581 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: 98%