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

• ChemBase ID: 240877
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: n1c(scc1C1CNCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)C1CCCNC1
• InChI: InChI=1S/C11H16N2O2S/c1-2-15-11(14)10-13-9(7-16-10)8-4-3-5-12-6-8/h7-8,12H,2-6H2,1H3
• InChIKey: LFIOHMRRBGMFEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(piperidin-3-yl)-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-(piperidin-3-yl)-1,3-thiazole-2-carboxylate
• Synonyms: ethyl 4-(piperidin-3-yl)-1,3-thiazole-2-carboxylate

Database IDs

• MDL Number: MFCD22578446
• PubChem SID: 164296787
• PubChem CID: 71756647

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6131366
• LogD (pH = 7.4): -0.5230575
• Log P: 1.5607239
• Molar Refractivity: 62.3866 cm^3
• Polarizability: 24.35525 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.057

Product Information

• Purity: 95%