tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate

• ChemBase ID: 53916
• Molecular Formular: C10H16BrNO3
• Molecular Mass: 278.14294
• Monoisotopic Mass: 277.03135538
• SMILES: C1CN(CC(C1=O)Br)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCN(CC1Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H16BrNO3/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h7H,4-6H2,1-3H3
• InChIKey: RGWGRRBHQUREDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate
• Synonyms: 1-tert-Butyloxycarbonyl-3-bromo-4-oxopiperidine; tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate; 3-Bromo-4-oxo-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 188869-05-8
• MDL Number: MFCD06738530
• PubChem SID: 162058679
• PubChem CID: 10683970

CALCULATED PROPERTIES

• Acid pKa: 16.843328
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8982066
• LogD (pH = 7.4): 1.8982066
• Log P: 1.8982066
• Molar Refractivity: 59.5366 cm^3
• Polarizability: 23.292875 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.239

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%; 95%; 95+%; 96%; 98%