2-(3-isocyanatophenoxy)-6-methylpyrazine

• ChemBase ID: 77455
• Molecular Formular: C12H9N3O2
• Molecular Mass: 227.21876
• Monoisotopic Mass: 227.06947654
• SMILES: N(=C=O)c1cc(ccc1)Oc1nc(cnc1)C
• Canonical SMILES: O=C=Nc1cccc(c1)Oc1cncc(n1)C
• InChI: InChI=1S/C12H9N3O2/c1-9-6-13-7-12(15-9)17-11-4-2-3-10(5-11)14-8-16/h2-7H,1H3
• InChIKey: LCRVXXVLPQYITG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-isocyanatophenoxy)-6-methylpyrazine
• IUPAC Traditional name: 2-(3-isocyanatophenoxy)-6-methylpyrazine
• Synonyms: 3-[(6-Methylpyrazin-2-yl)oxy]phenyl isocyanate 97%

Database IDs

• CAS Number: 921938-94-5
• MDL Number: MFCD09817524
• PubChem SID: 162042327
• PubChem CID: 24229678

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6735696
• LogD (pH = 7.4): 1.6735715
• Log P: 1.6735715
• Molar Refractivity: 61.962 cm^3
• Polarizability: 22.958326 Å^3
• Polar Surface Area: 64.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful