3-(aminomethyl)pyrazin-2-amine

• ChemBase ID: 803967
• Molecular Formular: C5H8N4
• Molecular Mass: 124.14382
• Monoisotopic Mass: 124.07489628
• SMILES: c1(c(nccn1)N)CN
• Canonical SMILES: NCc1nccnc1N
• InChI: InChI=1S/C5H8N4/c6-3-4-5(7)9-2-1-8-4/h1-2H,3,6H2,(H2,7,9)
• InChIKey: BNTKVWYAIIGBDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)pyrazin-2-amine
• IUPAC Traditional name: 3-(aminomethyl)pyrazin-2-amine
• Synonyms: 3-(AMINOMETHYL)PYRAZIN-2-AMINE

Database IDs

• CAS Number: 25911-74-4

CALCULATED PROPERTIES

• Acid pKa: 19.348383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.752881
• LogD (pH = 7.4): -2.064274
• Log P: -1.4893272
• Molar Refractivity: 34.7093 cm^3
• Polarizability: 13.044871 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%