2-iodo-6-methoxypyrazine

• ChemBase ID: 64258
• Molecular Formular: C5H5IN2O
• Molecular Mass: 236.01047
• Monoisotopic Mass: 235.94466079
• SMILES: n1c(I)cncc1OC
• Canonical SMILES: COc1cncc(n1)I
• InChI: InChI=1S/C5H5IN2O/c1-9-5-3-7-2-4(6)8-5/h2-3H,1H3
• InChIKey: NSZWVUZALRZRLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-6-methoxypyrazine
• IUPAC Traditional name: 2-iodo-6-methoxypyrazine
• Synonyms: 2-Iodo-6-methoxypyrazine

Database IDs

• CAS Number: 58139-03-0
• MDL Number: MFCD09265494
• PubChem SID: 162029997
• PubChem CID: 10263495

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.936219
• LogD (pH = 7.4): 0.93621933
• Log P: 0.93621933
• Molar Refractivity: 41.5915 cm^3
• Polarizability: 16.539318 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%