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

• ChemBase ID: 293929
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)c1nccs1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)OC(C)(C)C
• InChI: InChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)15-7-5-14(6-8-15)10-13-4-9-18-10/h4,9H,5-8H2,1-3H3
• InChIKey: NSVFGYBKPNLCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(thiazol-2-yl)piperazine-1-carboxylate

Database IDs

• CAS Number: 474417-23-7
• PubChem SID: 180679460
• PubChem CID: 21925505

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1698554
• LogD (pH = 7.4): 2.171575
• Log P: 2.1715972
• Molar Refractivity: 70.9188 cm^3
• Polarizability: 27.041935 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%