1,2-thiazole-5-carboxylic acid

• ChemBase ID: 279494
• Molecular Formular: C4H3NO2S
• Molecular Mass: 129.13712
• Monoisotopic Mass: 128.98844934
• SMILES: c1(C(=O)O)sncc1
• Canonical SMILES: OC(=O)c1ccns1
• InChI: InChI=1S/C4H3NO2S/c6-4(7)3-1-2-5-8-3/h1-2H,(H,6,7)
• InChIKey: GGYXPOOZYZHPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-thiazole-5-carboxylic acid
• IUPAC Traditional name: 1,2-thiazole-5-carboxylic acid
• Synonyms: 1,2-thiazole-5-carboxylic acid; Isothiazole-5-carboxylic acid

Database IDs

• CAS Number: 10271-85-9
• MDL Number: MFCD07369964
• PubChem SID: 164335404
• PubChem CID: 5200404

CALCULATED PROPERTIES

• Acid pKa: 3.1929467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5554255
• LogD (pH = 7.4): -2.7145984
• Log P: 0.7328816
• Molar Refractivity: 29.0393 cm^3
• Polarizability: 10.647678 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.856

Product Information

• Purity: 95%; 97%