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

• ChemBase ID: 63628
• Molecular Formular: C11H20BrNO2
• Molecular Mass: 278.186
• Monoisotopic Mass: 277.06774089
• SMILES: C(=O)(OC(C)(C)C)N1CCC(CBr)CC1
• Canonical SMILES: BrCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20BrNO2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h9H,4-8H2,1-3H3
• InChIKey: YGJXBTRLYHCWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(bromomethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(bromomethyl)piperidine-1-carboxylate
• Synonyms: 1-Boc-(4-Bromomethyl)piperidine; 1-BOC-4-BROMOMETHYLPIPERIDINE; 1-Boc-4-bromomethyl-piperidine; tert-Butyl 4-(bromomethyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 158407-04-6
• MDL Number: MFCD04115538
• PubChem SID: 162029367
• PubChem CID: 15512811

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4090621
• LogD (pH = 7.4): 2.4090621
• Log P: 2.4090621
• Molar Refractivity: 64.2653 cm^3
• Polarizability: 24.92026 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: 96%; 97%; 98%