2-iodo-3-methoxypyrazine

• ChemBase ID: 64358
• Molecular Formular: C5H5IN2O
• Molecular Mass: 236.01047
• Monoisotopic Mass: 235.94466079
• SMILES: c1(c(nccn1)OC)I
• Canonical SMILES: COc1nccnc1I
• InChI: InChI=1S/C5H5IN2O/c1-9-5-4(6)7-2-3-8-5/h2-3H,1H3
• InChIKey: PDMRYBKGSOJHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-3-methoxypyrazine
• IUPAC Traditional name: 2-iodo-3-methoxypyrazine
• Synonyms: 2-Iodo-3-methoxypyrazine

Database IDs

• CAS Number: 58139-04-1
• MDL Number: MFCD09955597
• PubChem SID: 162030097
• PubChem CID: 10977417

CALCULATED PROPERTIES

• Log P: 0.93621933
• Molar Refractivity: 41.5915 cm^3
• Polarizability: 16.550068 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.93621933
• LogD (pH = 7.4): 0.93621933

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%