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

• ChemBase ID: 810258
• Molecular Formular: C8H12BrNO3
• Molecular Mass: 250.08978
• Monoisotopic Mass: 249.00005525
• SMILES: C1(=O)CCN(CC1Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCC(=O)C(C1)Br
• InChI: InChI=1S/C8H12BrNO3/c1-2-13-8(12)10-4-3-7(11)6(9)5-10/h6H,2-5H2,1H3
• InChIKey: DVJZXYGZKFZHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: ethyl 3-bromo-4-oxopiperidine-1-carboxylate
• Synonyms: ETHYL 3-BROMO-4-OXO-PIPERIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 95629-02-0

CALCULATED PROPERTIES

• Acid pKa: 16.843332
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2010549
• LogD (pH = 7.4): 1.2010549
• Log P: 1.2010549
• Molar Refractivity: 50.4796 cm^3
• Polarizability: 19.701546 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%