3-(benzyloxy)pyrazine-2-carbaldehyde

• ChemBase ID: 802276
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c1(c(nccn1)C=O)OCc1ccccc1
• Canonical SMILES: O=Cc1nccnc1OCc1ccccc1
• InChI: InChI=1S/C12H10N2O2/c15-8-11-12(14-7-6-13-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: XBNAKXOGSCWZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)pyrazine-2-carbaldehyde
• IUPAC Traditional name: 3-(benzyloxy)pyrazine-2-carbaldehyde
• Synonyms: 3-(BENZYLOXY)PYRAZINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 177759-37-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0862055
• LogD (pH = 7.4): 2.0862057
• Log P: 2.0862057
• Molar Refractivity: 59.3323 cm^3
• Polarizability: 22.554436 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%