tert-butyl 4-phenylpiperazine-1-carboxylate

• ChemBase ID: 287498
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: O=C(N1CCN(c2ccccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-11-9-16(10-12-17)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
• InChIKey: ALIYGTDWTPWSDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-phenylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-phenylpiperazine-1-carboxylate
• Synonyms: 1-Boc-4-Phenylpiperazine

Database IDs

• CAS Number: 77278-63-8
• PubChem SID: 180673029
• PubChem CID: 15316568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8250182
• LogD (pH = 7.4): 2.8285096
• Log P: 2.8285544
• Molar Refractivity: 76.2371 cm^3
• Polarizability: 29.212881 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%