5-bromo-3-(piperidin-1-yl)pyrazin-2-amine

• ChemBase ID: 66813
• Molecular Formular: C9H13BrN4
• Molecular Mass: 257.13032
• Monoisotopic Mass: 256.03235844
• SMILES: c1(c(nc(cn1)Br)N1CCCCC1)N
• Canonical SMILES: Nc1ncc(nc1N1CCCCC1)Br
• InChI: InChI=1S/C9H13BrN4/c10-7-6-12-8(11)9(13-7)14-4-2-1-3-5-14/h6H,1-5H2,(H2,11,12)
• InChIKey: QMNJPCTWGYGLDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(piperidin-1-yl)pyrazin-2-amine
• IUPAC Traditional name: 5-bromo-3-(piperidin-1-yl)pyrazin-2-amine
• Synonyms: 2-Amino-5-bromo-3-piperidin-1-ylpyrazine

Database IDs

• CAS Number: 90674-84-3
• MDL Number: MFCD08460061
• PubChem SID: 162032549
• PubChem CID: 45480295

CALCULATED PROPERTIES

• Acid pKa: 19.528713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8305185
• LogD (pH = 7.4): 1.830574
• Log P: 1.8305748
• Molar Refractivity: 62.1072 cm^3
• Polarizability: 22.222702 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%