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

• ChemBase ID: 293692
• Molecular Formular: C14H26BrNO2
• Molecular Mass: 320.26574
• Monoisotopic Mass: 319.11469108
• SMILES: BrCCCCC1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: BrCCCCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H26BrNO2/c1-14(2,3)18-13(17)16-10-7-12(8-11-16)6-4-5-9-15/h12H,4-11H2,1-3H3
• InChIKey: VRSNDRCACPSZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate
• Synonyms: 1-Boc-4-(4-Bromobutyl)piperidine; 1-BOC-4-(4-BROMO-BUTYL)-PIPERIDINE

Database IDs

• CAS Number: 142355-81-5
• MDL Number: MFCD07369864
• PubChem SID: 180679223
• PubChem CID: 10358619

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6648142
• LogD (pH = 7.4): 3.6648142
• Log P: 3.6648142
• Molar Refractivity: 78.1453 cm^3
• Polarizability: 30.375666 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%