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

• ChemBase ID: 284133
• Molecular Formular: C10H15N3O2S
• Molecular Mass: 241.31
• Monoisotopic Mass: 241.08849774
• SMILES: c1(sc(cn1)C(=O)OCC)N1CCNCC1
• Canonical SMILES: CCOC(=O)c1cnc(s1)N1CCNCC1
• InChI: InChI=1S/C10H15N3O2S/c1-2-15-9(14)8-7-12-10(16-8)13-5-3-11-4-6-13/h7,11H,2-6H2,1H3
• InChIKey: XOTUBRNKFXTMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(piperazin-1-yl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(piperazin-1-yl)-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 2-(piperazin-1-yl)-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD09743786
• PubChem SID: 180669664
• PubChem CID: 54595879

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.505247
• LogD (pH = 7.4): 0.122701295
• Log P: 1.3811284
• Molar Refractivity: 62.4817 cm^3
• Polarizability: 23.755308 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.108

Product Information

• Purity: 95%