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

• ChemBase ID: 54324
• Molecular Formular: C9H6N2O2S
• Molecular Mass: 206.22114
• Monoisotopic Mass: 206.01499844
• SMILES: c1(C(=O)O)csc(n1)c1cccnc1
• Canonical SMILES: OC(=O)c1csc(n1)c1cccnc1
• InChI: InChI=1S/C9H6N2O2S/c12-9(13)7-5-14-8(11-7)6-2-1-3-10-4-6/h1-5H,(H,12,13)
• InChIKey: FOQFGMAZUTUELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39067-29-3
• MDL Number: MFCD00052304
• PubChem SID: 162059087
• PubChem CID: 736513

CALCULATED PROPERTIES

• Acid pKa: 3.102195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6916854
• LogD (pH = 7.4): -1.9390833
• Log P: 0.4751865
• Molar Refractivity: 61.0953 cm^3
• Polarizability: 19.878614 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%