tert-butyl 4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

• ChemBase ID: 68252
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: s1c(nc(c1)C(=O)OCC)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1csc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H23N3O4S/c1-5-21-12(19)11-10-23-13(16-11)17-6-8-18(9-7-17)14(20)22-15(2,3)4/h10H,5-9H2,1-4H3
• InChIKey: VJUXJZFRSYXDIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
• Synonyms: Ethyl 2-(4-(tert-butoxycarbonyl)piperazin-1-yl)thiazole-4-carboxylate

Database IDs

• CAS Number: 867065-53-0
• MDL Number: MFCD08445626
• PubChem SID: 162033984
• PubChem CID: 53418800

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7177296
• LogD (pH = 7.4): 2.7177324
• Log P: 2.7177324
• Molar Refractivity: 87.3207 cm^3
• Polarizability: 33.387215 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%