2-bromo-5-(1-methylpiperidin-3-yl)pyrazine hydrobromide

• ChemBase ID: 63033
• Molecular Formular: C10H15Br2N3
• Molecular Mass: 337.0542
• Monoisotopic Mass: 334.9632715
• SMILES: n1c(C2CN(CCC2)C)cnc(c1)Br.Br
• Canonical SMILES: CN1CCCC(C1)c1cnc(cn1)Br.Br
• InChI: InChI=1S/C10H14BrN3.BrH/c1-14-4-2-3-8(7-14)9-5-13-10(11)6-12-9;/h5-6,8H,2-4,7H2,1H3;1H
• InChIKey: BFVDMNAQMCJSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(1-methylpiperidin-3-yl)pyrazine hydrobromide
• IUPAC Traditional name: 2-bromo-5-(1-methylpiperidin-3-yl)pyrazine hydrobromide
• Synonyms: 2-Bromo-5-(1-methyl-piperidin-3-yl)-pyrazine hydrobromide

Database IDs

• MDL Number: MFCD21606264
• PubChem SID: 162028772
• PubChem CID: 71298989

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3580127
• LogD (pH = 7.4): 0.41610786
• Log P: 1.286079
• Molar Refractivity: 60.373 cm^3
• Polarizability: 23.149965 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false