3-methoxypyrazine-2-carbaldehyde

• ChemBase ID: 246026
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(c(nccn1)OC)C=O
• Canonical SMILES: O=Cc1nccnc1OC
• InChI: InChI=1S/C6H6N2O2/c1-10-6-5(4-9)7-2-3-8-6/h2-4H,1H3
• InChIKey: PWNNCWQBJSXORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypyrazine-2-carbaldehyde
• IUPAC Traditional name: 3-methoxypyrazine-2-carbaldehyde
• Synonyms: 3-methoxypyrazine-2-carbaldehyde; 2-FORMYL-3-METHOXYPYRAZINE

Database IDs

• CAS Number: 63874-90-8
• MDL Number: MFCD09955596
• PubChem SID: 164301936
• PubChem CID: 15880597

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3617324
• LogD (pH = 7.4): 0.36173266
• Log P: 0.3617327
• Molar Refractivity: 34.7197 cm^3
• Polarizability: 13.022035 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.573

Product Information

• Purity: 95%; 98%