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

• ChemBase ID: 293308
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: O=C(c1csc(N2CCCCC2)n1)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)N1CCCCC1
• InChI: InChI=1S/C11H16N2O2S/c1-2-15-10(14)9-8-16-11(12-9)13-6-4-3-5-7-13/h8H,2-7H2,1H3
• InChIKey: YDNOYPUXHJNTPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 126533-98-0
• MDL Number: MFCD22548818
• PubChem SID: 180678839
• PubChem CID: 15053545

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8208308
• LogD (pH = 7.4): 2.8208337
• Log P: 2.820834
• Molar Refractivity: 63.7122 cm^3
• Polarizability: 24.050327 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%