3-iodopyrazin-2-amine

• ChemBase ID: 66920
• Molecular Formular: C4H4IN3
• Molecular Mass: 220.99913
• Monoisotopic Mass: 220.94499514
• SMILES: c1(c(nccn1)I)N
• Canonical SMILES: Nc1nccnc1I
• InChI: InChI=1S/C4H4IN3/c5-3-4(6)8-2-1-7-3/h1-2H,(H2,6,8)
• InChIKey: TURJHURHSYPXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodopyrazin-2-amine
• IUPAC Traditional name: 3-iodopyrazin-2-amine
• Synonyms: 2-Amino-3-iodopyrazine

Database IDs

• CAS Number: 344329-41-5
• MDL Number: MFCD09909696
• PubChem SID: 162032656
• PubChem CID: 13261499

CALCULATED PROPERTIES

• Acid pKa: 17.998611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26492834
• LogD (pH = 7.4): 0.2649642
• Log P: 0.26496464
• Molar Refractivity: 39.8287 cm^3
• Polarizability: 15.1594 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+%; 98%