3-[(6-methylpyrazin-2-yl)oxy]benzaldehyde

• ChemBase ID: 76016
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: O(c1cccc(c1)C=O)c1nc(cnc1)C
• Canonical SMILES: O=Cc1cccc(c1)Oc1cncc(n1)C
• InChI: InChI=1S/C12H10N2O2/c1-9-6-13-7-12(14-9)16-11-4-2-3-10(5-11)8-15/h2-8H,1H3
• InChIKey: DGOVMRIAWRQGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-methylpyrazin-2-yl)oxy]benzaldehyde
• IUPAC Traditional name: 3-[(6-methylpyrazin-2-yl)oxy]benzaldehyde
• Synonyms: 3-[(6-methylpyrazin-2-yl)oxy]benzaldehyde; 3-[(6-Methylpyrazin-2-yl)oxy]benzaldehyde 97%

Database IDs

• CAS Number: 906352-97-4
• MDL Number: MFCD09817523
• PubChem SID: 162040934
• PubChem CID: 24229677

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4765162
• LogD (pH = 7.4): 1.4765182
• Log P: 1.4765182
• Molar Refractivity: 59.474 cm^3
• Polarizability: 22.528286 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57.5-59°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Store under Argon

Product Information

• Purity: 97%