tert-butyl 4-(2-bromoethyl)piperidine-1-carboxylate

• ChemBase ID: 811773
• Molecular Formular: C12H22BrNO2
• Molecular Mass: 292.21258
• Monoisotopic Mass: 291.08339095
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)CCBr
• Canonical SMILES: BrCCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22BrNO2/c1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14/h10H,4-9H2,1-3H3
• InChIKey: CLBWAEYOPRGKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-bromoethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-bromoethyl)piperidine-1-carboxylate
• Synonyms: N-BOC-4-(2-BROMO-ETHYL)-PIPERIDINE

Database IDs

• CAS Number: 169457-73-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.775677
• LogD (pH = 7.4): 2.775677
• Log P: 2.775677
• Molar Refractivity: 68.9433 cm^3
• Polarizability: 26.735638 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%