tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate

• ChemBase ID: 68074
• Molecular Formular: C16H22BrNO2
• Molecular Mass: 340.25538
• Monoisotopic Mass: 339.08339095
• SMILES: N1(CCC(CC1)c1ccc(cc1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccc(cc1)Br)OC(C)(C)C
• InChI: InChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12/h4-7,13H,8-11H2,1-3H3
• InChIKey: UEOHLUHRQWYQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate
• Synonyms: 1-N-Boc-4-(4-Bromophenyl)piperidine

Database IDs

• CAS Number: 769944-78-7
• MDL Number: MFCD09878774
• PubChem SID: 162033806
• PubChem CID: 27281782

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.130256
• LogD (pH = 7.4): 4.130256
• Log P: 4.130256
• Molar Refractivity: 84.0969 cm^3
• Polarizability: 32.657623 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%