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

• ChemBase ID: 245847
• Molecular Formular: C9H5FN2O2S
• Molecular Mass: 224.2116032
• Monoisotopic Mass: 224.00557663
• SMILES: n1c(csc1c1ncccc1F)C(=O)O
• Canonical SMILES: Fc1cccnc1c1scc(n1)C(=O)O
• InChI: InChI=1S/C9H5FN2O2S/c10-5-2-1-3-11-7(5)8-12-6(4-15-8)9(13)14/h1-4H,(H,13,14)
• InChIKey: KNLXDRWBMCSBJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144161
• PubChem SID: 164301757
• PubChem CID: 71695287

CALCULATED PROPERTIES

• Acid pKa: 3.1671503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29697865
• LogD (pH = 7.4): -1.4399241
• Log P: 2.011122
• Molar Refractivity: 60.9397 cm^3
• Polarizability: 19.673265 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.906

Product Information

• Purity: 95%