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

• ChemBase ID: 807540
• Molecular Formular: C9H6N2O2S
• Molecular Mass: 206.22114
• Monoisotopic Mass: 206.01499844
• SMILES: s1c(nc(c1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)c1scc(n1)c1ccncc1
• InChI: InChI=1S/C9H6N2O2S/c12-9(13)8-11-7(5-14-8)6-1-3-10-4-2-6/h1-5H,(H,12,13)
• InChIKey: GYDKRMNFUXPIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59020-47-2

CALCULATED PROPERTIES

• Acid pKa: 2.8230252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83911407
• LogD (pH = 7.4): -1.9690397
• Log P: 0.5617926
• Molar Refractivity: 50.6071 cm^3
• Polarizability: 20.527468 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%