benzyl 3-(bromomethyl)piperidine-1-carboxylate

• ChemBase ID: 811771
• Molecular Formular: C14H18BrNO2
• Molecular Mass: 312.20222
• Monoisotopic Mass: 311.05209082
• SMILES: C1CCN(CC1CBr)C(=O)OCc1ccccc1
• Canonical SMILES: BrCC1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H18BrNO2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
• InChIKey: YXSCVZBVAAVNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-(bromomethyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-(bromomethyl)piperidine-1-carboxylate
• Synonyms: BENZYL 3-(BROMOMETHYL)PIPERIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1211321
• LogD (pH = 7.4): 3.1211321
• Log P: 3.1211321
• Molar Refractivity: 74.9735 cm^3
• Polarizability: 28.910872 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%