benzyl 4-bromopiperidine-1-carboxylate

• ChemBase ID: 80545
• Molecular Formular: C13H16BrNO2
• Molecular Mass: 298.17564
• Monoisotopic Mass: 297.03644076
• SMILES: N1(C(=O)OCc2ccccc2)CCC(CC1)Br
• Canonical SMILES: BrC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H16BrNO2/c14-12-6-8-15(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
• InChIKey: BFWKSPOSMPKTSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-bromopiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-bromopiperidine-1-carboxylate
• Synonyms: benzyl 4-bromopiperidine-1-carboxylate; Benzyl 4-bromotetrahydro-1(2H)-pyridinecarboxylate; 4-Bromopiperidine, N-CBZ protected; benzyl 4-bromotetrahydro-1(2H)-pyridinecarboxylate; 4-Bromo-N-Cbz-piperidine; Benzyl 4-bromopiperidine-1-carboxylate; 4-Bromo-N-Z-piperidine; 4-溴哌啶-1-甲酸苄酯; 4-溴-N-Z-哌啶

Database IDs

• CAS Number: 166953-64-6
• MDL Number: MFCD02681990
• PubChem SID: 24880485; 162067665
• PubChem CID: 2776275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6189747
• LogD (pH = 7.4): 2.6189747
• Log P: 2.6189747
• Molar Refractivity: 70.2543 cm^3
• Polarizability: 27.091333 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.374 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5590(lit.)
• Hydrophobicity(logP): 4.322

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C13H16BrNO2

DETAILS

Sigma Aldrich - 569224

Packaging
1, 5 g in glass bottle