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

• ChemBase ID: 264124
• Molecular Formular: C9H6N2O2S
• Molecular Mass: 206.22114
• Monoisotopic Mass: 206.01499844
• SMILES: c1(nc(sc1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1ccccn1
• InChI: InChI=1S/C9H6N2O2S/c12-9(13)7-5-14-8(11-7)6-3-1-2-4-10-6/h1-5H,(H,12,13)
• InChIKey: KJHHLEKGRGFSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(pyridin-2-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(pyridin-2-yl)-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 115311-41-6
• MDL Number: MFCD07375352
• PubChem SID: 164320034
• PubChem CID: 15623090

CALCULATED PROPERTIES

• Acid pKa: 3.1696646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43793088
• LogD (pH = 7.4): -1.582316
• Log P: 1.86842
• Molar Refractivity: 60.7233 cm^3
• Polarizability: 19.887741 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.715

Product Information

• Purity: 95%; 98%