2-(pyridin-4-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 279317
• Molecular Formular: C9H6N2O2S
• Molecular Mass: 206.22114
• Monoisotopic Mass: 206.01499844
• SMILES: c1(sc(nc1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)c1ccncc1
• InChI: InChI=1S/C9H6N2O2S/c12-9(13)7-5-11-8(14-7)6-1-3-10-4-2-6/h1-5H,(H,12,13)
• InChIKey: LUOLVDGBKGGNCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(pyridin-4-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(pyridin-4-yl)-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 216867-46-8
• MDL Number: MFCD07375356
• PubChem SID: 164335227
• PubChem CID: 21928532

CALCULATED PROPERTIES

• Molar Refractivity: 61.2514 cm^3
• Polarizability: 19.881277 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.9189985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0035315
• LogD (pH = 7.4): -2.207195
• Log P: 0.6884

PROPERTIES

Physical Property

• Melting Point: 307 - 309°C
• Hydrophobicity(logP): 1.305

Product Information

• Purity: 95%; 98%