tert-butyl 4-(4-iodophenyl)piperazine-1-carboxylate

• ChemBase ID: 77119
• Molecular Formular: C15H21IN2O2
• Molecular Mass: 388.24391
• Monoisotopic Mass: 388.06477592
• SMILES: Ic1ccc(cc1)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)I)OC(C)(C)C
• InChI: InChI=1S/C15H21IN2O2/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13/h4-7H,8-11H2,1-3H3
• InChIKey: ZOWJTZMYSLZILG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-iodophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-iodophenyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(4-iodophenyl)tetrahydro-1(2H)-pyrazinecarboxylate; 1-(tert-Butoxycarbonyl)-4-(4-iodophenyl)piperazine; tert-butyl 4-(4-iodophenyl)piperazine-1-carboxylate; 4-(4-Iodophenyl)piperazine, N1-BOC protected 97%

Database IDs

• CAS Number: 151978-66-4
• MDL Number: MFCD06200864
• PubChem SID: 162041993
• PubChem CID: 2795511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.756223
• LogD (pH = 7.4): 3.7574828
• Log P: 3.7574987
• Molar Refractivity: 89.5996 cm^3
• Polarizability: 34.327206 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-150°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%; 98%