1,2-thiazole-4-carboxylic acid

• ChemBase ID: 294467
• Molecular Formular: C4H3NO2S
• Molecular Mass: 129.13712
• Monoisotopic Mass: 128.98844934
• SMILES: OC(=O)c1csnc1
• Canonical SMILES: OC(=O)c1csnc1
• InChI: InChI=1S/C4H3NO2S/c6-4(7)3-1-5-8-2-3/h1-2H,(H,6,7)
• InChIKey: PCXTYKGTWQCNJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-thiazole-4-carboxylic acid
• IUPAC Traditional name: 1,2-thiazole-4-carboxylic acid
• Synonyms: Isothiazole-4-carboxylic acid; 4-ISOTHIAZOLECARBOXYLIC ACID

Database IDs

• CAS Number: 822-82-2
• MDL Number: MFCD08704791
• PubChem SID: 180679998
• PubChem CID: 12430656

CALCULATED PROPERTIES

• Acid pKa: 3.4126353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4791616
• LogD (pH = 7.4): -2.8003435
• Log P: 0.6004422
• Molar Refractivity: 29.2552 cm^3
• Polarizability: 10.641667 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%; 98%