3-(pyrazin-2-yloxy)benzaldehyde

• ChemBase ID: 76337
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: n1ccncc1Oc1cccc(c1)C=O
• Canonical SMILES: O=Cc1cccc(c1)Oc1cnccn1
• InChI: InChI=1S/C11H8N2O2/c14-8-9-2-1-3-10(6-9)15-11-7-12-4-5-13-11/h1-8H
• InChIKey: XBVLRDWQVHJLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrazin-2-yloxy)benzaldehyde
• IUPAC Traditional name: 3-(pyrazin-2-yloxy)benzaldehyde
• Synonyms: 2-(3-Formylphenoxy)pyrazine; 1-Formyl-3-(pyrazin-2-yloxy)benzene; 3-(Pyrazin-2-yloxy)benzaldehyde

Database IDs

• MDL Number: MFCD03840111
• PubChem SID: 162041243
• PubChem CID: 3863067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3451464
• LogD (pH = 7.4): 1.345148
• Log P: 1.345148
• Molar Refractivity: 54.8825 cm^3
• Polarizability: 20.764805 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon