1,3-thiazole-5-carboxylic acid

• ChemBase ID: 58407
• Molecular Formular: C4H3NO2S
• Molecular Mass: 129.13712
• Monoisotopic Mass: 128.98844934
• SMILES: s1c(cnc1)C(=O)O
• Canonical SMILES: OC(=O)c1cncs1
• InChI: InChI=1S/C4H3NO2S/c6-4(7)3-1-5-2-8-3/h1-2H,(H,6,7)
• InChIKey: YZVFSQQHQPPKNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 1,3-thiazole-5-carboxylic acid
• Synonyms: 1,3-Thiazole-5-carboxylic acid; 5-Thiazolecarboxylic acid; Thiazole-5-carboxylic acid; 1,3-Thiazole-5-carboxylic acid 97%

Database IDs

• CAS Number: 14527-41-4
• MDL Number: MFCD03428539
• PubChem SID: 162063170
• PubChem CID: 84494

CALCULATED PROPERTIES

• Acid pKa: 3.2071989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.853177
• LogD (pH = 7.4): -3.0229933
• Log P: 0.42206094
• Molar Refractivity: 28.3067 cm^3
• Polarizability: 10.634167 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C; 202-206°C
• Hydrophobicity(logP): 0.631

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%