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

• ChemBase ID: 54234
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: c1(C(=O)O)c(nsc1)C
• Canonical SMILES: Cc1nscc1C(=O)O
• InChI: InChI=1S/C5H5NO2S/c1-3-4(5(7)8)2-9-6-3/h2H,1H3,(H,7,8)
• InChIKey: BOTUFHIAKJCIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15903-66-9
• MDL Number: MFCD00030523
• PubChem SID: 162058997
• PubChem CID: 588692

CALCULATED PROPERTIES

• Acid pKa: 3.2655714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5534456
• LogD (pH = 7.4): -2.7150433
• Log P: 0.49836954
• Molar Refractivity: 33.8467 cm^3
• Polarizability: 12.36487 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.055

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%