1-[4-(5-bromopyrazin-2-yl)piperidin-1-yl]ethan-1-one dihydrobromide

• ChemBase ID: 62601
• Molecular Formular: C11H16Br3N3O
• Molecular Mass: 445.97624
• Monoisotopic Mass: 442.88434815
• SMILES: N1(C(=O)C)CCC(c2ncc(nc2)Br)CC1.Br.Br
• Canonical SMILES: CC(=O)N1CCC(CC1)c1ncc(nc1)Br.Br.Br
• InChI: InChI=1S/C11H14BrN3O.2BrH/c1-8(16)15-4-2-9(3-5-15)10-6-14-11(12)7-13-10;;/h6-7,9H,2-5H2,1H3;2*1H
• InChIKey: JTEVNDFXJDPNEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-bromopyrazin-2-yl)piperidin-1-yl]ethan-1-one dihydrobromide
• IUPAC Traditional name: 1-[4-(5-bromopyrazin-2-yl)piperidin-1-yl]ethanone dihydrobromide
• Synonyms: 1-[4-(5-Bromo-pyrazin-2-yl)-piperidin-1-yl]-ethanone dihydrobromide

Database IDs

• MDL Number: MFCD21606024
• PubChem SID: 162028340
• PubChem CID: 71298767

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35706505
• LogD (pH = 7.4): 0.35706592
• Log P: 0.35706595
• Molar Refractivity: 64.7982 cm^3
• Polarizability: 24.834 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false