benzyl 4-(bromomethyl)piperidine-1-carboxylate

• ChemBase ID: 80543
• Molecular Formular: C14H18BrNO2
• Molecular Mass: 312.20222
• Monoisotopic Mass: 311.05209082
• SMILES: N1(C(=O)OCc2ccccc2)CCC(CC1)CBr
• Canonical SMILES: BrCC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H18BrNO2/c15-10-12-6-8-16(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11H2
• InChIKey: XJHKDSZGAWXUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(bromomethyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(bromomethyl)piperidine-1-carboxylate
• Synonyms: 4-(Bromomethyl)piperidine, N-CBZ protected; benzyl 4-(bromomethyl)tetrahydro-1(2H)-pyridinecarboxylate

Database IDs

• CAS Number: 159275-17-9
• MDL Number: MFCD02681989
• PubChem SID: 162067663
• PubChem CID: 2776274

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0795755
• LogD (pH = 7.4): 3.0795755
• Log P: 3.0795755
• Molar Refractivity: 75.0723 cm^3
• Polarizability: 28.910849 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%; 98%