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

• ChemBase ID: 269310
• Molecular Formular: C9H6N2O2S
• Molecular Mass: 206.22114
• Monoisotopic Mass: 206.01499844
• SMILES: c1(sc(nc1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)c1ccccn1
• InChI: InChI=1S/C9H6N2O2S/c12-9(13)7-5-11-8(14-7)6-3-1-2-4-10-6/h1-5H,(H,12,13)
• InChIKey: VRFBRJSRHCNIAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886370-83-8
• MDL Number: MFCD07375358
• PubChem SID: 164325220
• PubChem CID: 23283855

CALCULATED PROPERTIES

• Acid pKa: 3.202573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6603136
• LogD (pH = 7.4): -1.8300638
• Log P: 1.6150091
• Molar Refractivity: 60.8794 cm^3
• Polarizability: 19.89272 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.515

Product Information

• Purity: 95%; 98%