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

• ChemBase ID: 245848
• Molecular Formular: C9H5ClN2O2S
• Molecular Mass: 240.6662
• Monoisotopic Mass: 239.97602609
• SMILES: n1c(csc1c1ncccc1Cl)C(=O)O
• Canonical SMILES: Clc1cccnc1c1scc(n1)C(=O)O
• InChI: InChI=1S/C9H5ClN2O2S/c10-5-2-1-3-11-7(5)8-12-6(4-15-8)9(13)14/h1-4H,(H,13,14)
• InChIKey: PFQCDHYYSGJDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144162
• PubChem SID: 164301758
• PubChem CID: 71695382

CALCULATED PROPERTIES

• Acid pKa: 3.16804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16518277
• LogD (pH = 7.4): -0.97843665
• Log P: 2.4724646
• Molar Refractivity: 65.5281 cm^3
• Polarizability: 21.855598 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.226

Product Information

• Purity: 95%