ethyl 4-(pyridin-4-yl)-1,3-thiazole-2-carboxylate

• ChemBase ID: 810292
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: s1c(nc(c1)c1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)c1ccncc1
• InChI: InChI=1S/C11H10N2O2S/c1-2-15-11(14)10-13-9(7-16-10)8-3-5-12-6-4-8/h3-7H,2H2,1H3
• InChIKey: KMLUEVQSOXDFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(pyridin-4-yl)-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-(pyridin-4-yl)-1,3-thiazole-2-carboxylate
• Synonyms: 4-PYRIDIN-4-YL-THIAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9759961
• LogD (pH = 7.4): 1.9851533
• Log P: 1.9852717
• Molar Refractivity: 60.1248 cm^3
• Polarizability: 24.448927 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%