tert-butyl 2-[2-(5-bromopyrazin-2-yl)ethyl]piperidine-1-carboxylate

• ChemBase ID: 62847
• Molecular Formular: C16H24BrN3O2
• Molecular Mass: 370.28466
• Monoisotopic Mass: 369.10518902
• SMILES: C(=O)(N1C(CCc2ncc(nc2)Br)CCCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCCC1CCc1cnc(cn1)Br)OC(C)(C)C
• InChI: InChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-9-5-4-6-13(20)8-7-12-10-19-14(17)11-18-12/h10-11,13H,4-9H2,1-3H3
• InChIKey: IOGPUXJIJOMFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[2-(5-bromopyrazin-2-yl)ethyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-[2-(5-bromopyrazin-2-yl)ethyl]piperidine-1-carboxylate
• Synonyms: 2-[2-(5-Bromo-pyrazin-2-yl)-ethyl]-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD21606115
• PubChem SID: 162028586
• PubChem CID: 66509380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8709962
• LogD (pH = 7.4): 2.8709965
• Log P: 2.8709965
• Molar Refractivity: 89.1967 cm^3
• Polarizability: 34.68071 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false