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

• ChemBase ID: 66816
• Molecular Formular: C8H11BrN4
• Molecular Mass: 243.10374
• Monoisotopic Mass: 242.01670837
• SMILES: c1(c(nc(cn1)Br)N1CCCC1)N
• Canonical SMILES: Nc1ncc(nc1N1CCCC1)Br
• InChI: InChI=1S/C8H11BrN4/c9-6-5-11-7(10)8(12-6)13-3-1-2-4-13/h5H,1-4H2,(H2,10,11)
• InChIKey: RCWRLQVEMFYPQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 893611-72-8
• MDL Number: MFCD08056164
• PubChem SID: 162032552
• PubChem CID: 16740440

CALCULATED PROPERTIES

• Acid pKa: 19.528702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3859497
• LogD (pH = 7.4): 1.3860053
• Log P: 1.386006
• Molar Refractivity: 57.5062 cm^3
• Polarizability: 20.413979 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+%