2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 244658
• Molecular Formular: C9H6N2O2S
• Molecular Mass: 206.22114
• Monoisotopic Mass: 206.01499844
• SMILES: c1(sc(nc1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)c1cccnc1
• InChI: InChI=1S/C9H6N2O2S/c12-9(13)7-5-11-8(14-7)6-2-1-3-10-4-6/h1-5H,(H,12,13)
• InChIKey: WYKOXFDRTSNVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid; 2-PYRIDIN-3-YL-THIAZOLE-5-CARBOXYLIC ACID

Database IDs

• MDL Number: MFCD07375357
• PubChem SID: 164300568
• PubChem CID: 23283853

CALCULATED PROPERTIES

• Acid pKa: 3.1038246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90954524
• LogD (pH = 7.4): -2.1838567
• Log P: 0.24551402
• Molar Refractivity: 61.2514 cm^3
• Polarizability: 19.883532 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.305

Product Information

• Purity: 95%; 98%