ethyl 1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate hydrobromide

• ChemBase ID: 64016
• Molecular Formular: C15H19Br2NO3
• Molecular Mass: 421.12426
• Monoisotopic Mass: 418.97316747
• SMILES: Br.C(OC(=O)C1(Br)CCN(Cc2ccccc2)CC1=O)C
• Canonical SMILES: CCOC(=O)C1(Br)CCN(CC1=O)Cc1ccccc1.Br
• InChI: InChI=1S/C15H18BrNO3.BrH/c1-2-20-14(19)15(16)8-9-17(11-13(15)18)10-12-6-4-3-5-7-12;/h3-7H,2,8-11H2,1H3;1H
• InChIKey: BZXCZRYCYWUDAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate hydrobromide
• IUPAC Traditional name: ethyl 1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate hydrobromide
• Synonyms: Ethyl 1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate hydrobromide

Database IDs

• CAS Number: 1303972-94-2
• MDL Number: MFCD18909955
• PubChem SID: 162029755
• PubChem CID: 66521669

CALCULATED PROPERTIES

• Acid pKa: 17.367933
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8937507
• LogD (pH = 7.4): 2.9063404
• Log P: 2.9065032
• Molar Refractivity: 80.332 cm^3
• Polarizability: 31.257212 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%