5-iodopyrazin-2-amine

• ChemBase ID: 66913
• Molecular Formular: C4H4IN3
• Molecular Mass: 220.99913
• Monoisotopic Mass: 220.94499514
• SMILES: c1(cnc(cn1)I)N
• Canonical SMILES: Nc1ncc(nc1)I
• InChI: InChI=1S/C4H4IN3/c5-3-1-8-4(6)2-7-3/h1-2H,(H2,6,8)
• InChIKey: VVTVALQVXWRFAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodopyrazin-2-amine
• IUPAC Traditional name: 5-iodopyrazin-2-amine
• Synonyms: 5-Iodopyrazin-2-amine; 2-Amino-5-iodopyrazine

Database IDs

• CAS Number: 886860-50-0
• MDL Number: MFCD09909691
• PubChem SID: 162032649
• PubChem CID: 20625578

CALCULATED PROPERTIES

• Acid pKa: 19.921463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2649393
• LogD (pH = 7.4): 0.2649643
• Log P: 0.26496464
• Molar Refractivity: 39.8287 cm^3
• Polarizability: 15.152482 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%