tert-butyl 4-[(4-bromophenyl)methoxy]piperidine-1-carboxylate

• ChemBase ID: 77767
• Molecular Formular: C17H24BrNO3
• Molecular Mass: 370.28136
• Monoisotopic Mass: 369.09395563
• SMILES: N1(C(=O)OC(C)(C)C)CCC(CC1)OCc1ccc(cc1)Br
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccc(cc1)Br)OC(C)(C)C
• InChI: InChI=1S/C17H24BrNO3/c1-17(2,3)22-16(20)19-10-8-15(9-11-19)21-12-13-4-6-14(18)7-5-13/h4-7,15H,8-12H2,1-3H3
• InChIKey: HGSFDBSIEHXEQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(4-bromophenyl)methoxy]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(4-bromophenyl)methoxy]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-bromobenzyloxy)piperidine-1-carboxylate; 4-(4-Bromobenzyloxy)piperidine, N-BOC protected 97%; tert-butyl 4-(4-bromobenzyloxy)piperidine-1-carboxylate; tert-butyl 4-[(4-bromobenzyl)oxy]piperidine-1-carboxylate

Database IDs

• CAS Number: 930111-10-7
• MDL Number: MFCD09879975
• PubChem SID: 162042636
• PubChem CID: 24229758

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5447264
• LogD (pH = 7.4): 3.5447264
• Log P: 3.5447264
• Molar Refractivity: 90.3994 cm^3
• Polarizability: 35.221043 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50.5-52.5°C
• Partition Coefficient: 4.393

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%; 97%