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

• ChemBase ID: 72053
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1(nc(sc1)c1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccccn1
• InChI: InChI=1S/C11H10N2O2S/c1-2-15-11(14)9-7-16-10(13-9)8-5-3-4-6-12-8/h3-7H,2H2,1H3
• InChIKey: VOEPIFVLNUODAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07375351
• PubChem SID: 162104236
• PubChem CID: 10082761

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.371119
• LogD (pH = 7.4): 2.371122
• Log P: 2.371122
• Molar Refractivity: 70.241 cm^3
• Polarizability: 23.797424 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.583

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 98%