ethyl 2-[2-(3-methylpyridin-2-yl)-1,3-thiazol-4-yl]acetate

• ChemBase ID: 298909
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: Cc1c(nccc1)c1scc(n1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1csc(n1)c1ncccc1C
• InChI: InChI=1S/C13H14N2O2S/c1-3-17-11(16)7-10-8-18-13(15-10)12-9(2)5-4-6-14-12/h4-6,8H,3,7H2,1-2H3
• InChIKey: NJYMFGSULCSULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-(3-methylpyridin-2-yl)-1,3-thiazol-4-yl]acetate
• IUPAC Traditional name: ethyl 2-[2-(3-methylpyridin-2-yl)-1,3-thiazol-4-yl]acetate
• Synonyms: 2-(3-Methyl-2-pyridyl)thiazole-4-acetic acid ethyl ester; Ethyl 2-(3-methyl-2-pyridyl)thiazole-4-acetate; 2-(3-甲基-2-吡啶基)噻唑-4-乙酸乙酯

Database IDs

• MDL Number: MFCD20265348
• PubChem SID: 180684440
• PubChem CID: 73995980

CALCULATED PROPERTIES

• Acid pKa: 19.334373
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8646977
• LogD (pH = 7.4): 2.8647087
• Log P: 2.8647087
• Molar Refractivity: 79.3336 cm^3
• Polarizability: 27.396925 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• 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%