ethyl 2-(pyridin-3-yl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 807535
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: s1c(ncc1C(=O)OCC)c1cnccc1
• Canonical SMILES: CCOC(=O)c1cnc(s1)c1cccnc1
• InChI: InChI=1S/C11H10N2O2S/c1-2-15-11(14)9-7-13-10(16-9)8-4-3-5-12-6-8/h3-7H,2H2,1H3
• InChIKey: XKMSDGBXVNMUPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(pyridin-3-yl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(pyridin-3-yl)-1,3-thiazole-5-carboxylate
• Synonyms: 2-PYRIDIN-3-YL-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 886370-75-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9206979
• LogD (pH = 7.4): 1.931718
• Log P: 1.9318608
• Molar Refractivity: 70.7691 cm^3
• Polarizability: 23.793095 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%