tert-butyl 4-(2-bromoacetyl)piperidine-1-carboxylate

• ChemBase ID: 63806
• Molecular Formular: C12H20BrNO3
• Molecular Mass: 306.1961
• Monoisotopic Mass: 305.06265551
• SMILES: O(C(=O)N1CCC(C(=O)CBr)CC1)C(C)(C)C
• Canonical SMILES: BrCC(=O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H20BrNO3/c1-12(2,3)17-11(16)14-6-4-9(5-7-14)10(15)8-13/h9H,4-8H2,1-3H3
• InChIKey: HYRSGTXIVIMOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-bromoacetyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-bromoacetyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-bromoacetyl)-piperidine-1-carboxylate; tert-Butyl 4-(2-bromoacetyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 301221-79-4
• MDL Number: MFCD11975555
• PubChem SID: 162029545
• PubChem CID: 18187487

CALCULATED PROPERTIES

• Acid pKa: 17.44975
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.21589
• LogD (pH = 7.4): 2.21589
• Log P: 2.21589
• Molar Refractivity: 69.3582 cm^3
• Polarizability: 26.902636 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%