2-(3-methylpyridin-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 298841
• Molecular Formular: C16H12N2O2S
• Molecular Mass: 296.34368
• Monoisotopic Mass: 296.06194863
• SMILES: Cc1c(nccc1)c1sc(c(n1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1c1ccccc1)c1ncccc1C
• InChI: InChI=1S/C16H12N2O2S/c1-10-6-5-9-17-12(10)15-18-13(14(21-15)16(19)20)11-7-3-2-4-8-11/h2-9H,1H3,(H,19,20)
• InChIKey: OCZBNWYYKBUKFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpyridin-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(3-methylpyridin-2-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(3-Methyl-2-pyridyl)-4-phenylthiazole-5-carboxylic acid; 2-(3-甲基-2-吡啶基)-4-苯基噻唑-5-羧酸

Database IDs

• MDL Number: MFCD20265323
• PubChem SID: 180684372
• PubChem CID: 73995926

CALCULATED PROPERTIES

• Acid pKa: 3.194414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8775784
• LogD (pH = 7.4): 0.7148298
• Log P: 4.161506
• Molar Refractivity: 90.6848 cm^3
• Polarizability: 32.563473 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%