tert-butyl 3-(bromomethyl)piperidine-1-carboxylate

• ChemBase ID: 70803
• Molecular Formular: C11H20BrNO2
• Molecular Mass: 278.186
• Monoisotopic Mass: 277.06774089
• SMILES: N1(CC(CCC1)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrCC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20BrNO2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h9H,4-8H2,1-3H3
• InChIKey: MGGZYACWICDRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(bromomethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(bromomethyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 3-(bromomethyl)piperidine-1-carboxylate; 1-Boc-3-(Bromomethyl)piperidine; tert-Butyl 3-(bromomethyl)piperidine-1-carboxylate; 3-(Bromomethyl)piperidine, N-BOC protected; 1-BOC-3-BROMOMETHYLPIPERIDINE

Database IDs

• CAS Number: 193629-39-9
• MDL Number: MFCD04115539
• PubChem SID: 162036513
• PubChem CID: 21188531

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4506187
• LogD (pH = 7.4): 2.4506187
• Log P: 2.4506187
• Molar Refractivity: 64.1665 cm^3
• Polarizability: 24.920282 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%