4-(pyridin-2-yl)-1,3-thiazole-2-carboxylic acid

• ChemBase ID: 807539
• Molecular Formular: C9H6N2O2S
• Molecular Mass: 206.22114
• Monoisotopic Mass: 206.01499844
• SMILES: s1c(nc(c1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)c1scc(n1)c1ccccn1
• InChI: InChI=1S/C9H6N2O2S/c12-9(13)8-11-7(5-14-8)6-3-1-2-4-10-6/h1-5H,(H,12,13)
• InChIKey: SQXPZNRYQFUOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-(pyridin-2-yl)-1,3-thiazole-2-carboxylic acid
• Synonyms: 4-PYRIDIN-2-YL-THIAZOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 59020-45-0

CALCULATED PROPERTIES

• Acid pKa: 2.9522266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6434774
• LogD (pH = 7.4): -1.6122826
• Log P: 1.7683504
• Molar Refractivity: 50.2351 cm^3
• Polarizability: 20.538055 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%