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

• ChemBase ID: 68253
• Molecular Formular: C10H15N3O2S
• Molecular Mass: 241.31
• Monoisotopic Mass: 241.08849774
• SMILES: s1c(nc(c1)C(=O)OCC)N1CCNCC1
• Canonical SMILES: CCOC(=O)c1csc(n1)N1CCNCC1
• InChI: InChI=1S/C10H15N3O2S/c1-2-15-9(14)8-7-16-10(12-8)13-5-3-11-4-6-13/h7,11H,2-6H2,1H3
• InChIKey: NNFAICXZOSXKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104481-24-5
• MDL Number: MFCD09910379
• PubChem SID: 162033985
• PubChem CID: 13654521

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.15530647
• Log P: 1.4345393
• Molar Refractivity: 62.3256 cm^3
• Polarizability: 23.751328 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4641027

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%