tert-butyl 4-[(3-iodophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 77183
• Molecular Formular: C16H23IN2O2
• Molecular Mass: 402.27049
• Monoisotopic Mass: 402.08042599
• SMILES: N1(CCN(Cc2cc(ccc2)I)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: Ic1cccc(c1)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23IN2O2/c1-16(2,3)21-15(20)19-9-7-18(8-10-19)12-13-5-4-6-14(17)11-13/h4-6,11H,7-10,12H2,1-3H3
• InChIKey: JLVMTCLEBCUNPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(3-iodophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(3-iodophenyl)methyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(3-iodobenzyl)tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-(3-iodobenzyl)piperazin-1-carboxylate; 4-(3-Iodobenzyl)piperazine, N1-BOC protected 97%

Database IDs

• CAS Number: 850375-09-6
• MDL Number: MFCD06658978
• PubChem SID: 162042057
• PubChem CID: 7127797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3788881
• LogD (pH = 7.4): 3.5874248
• Log P: 3.5908518
• Molar Refractivity: 93.7137 cm^3
• Polarizability: 36.504498 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%