3,5-dimethylpyrazine-2-carbaldehyde

• ChemBase ID: 801767
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c1(c(ncc(n1)C)C=O)C
• Canonical SMILES: Cc1nc(C)cnc1C=O
• InChI: InChI=1S/C7H8N2O/c1-5-3-8-7(4-10)6(2)9-5/h3-4H,1-2H3
• InChIKey: PULLDHBRCQKMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylpyrazine-2-carbaldehyde
• IUPAC Traditional name: 3,5-dimethylpyrazine-2-carbaldehyde
• Synonyms: 3,5-DIMETHYLPYRAZINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 1260671-69-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18766297
• LogD (pH = 7.4): 0.18768646
• Log P: 0.18768676
• Molar Refractivity: 37.126 cm^3
• Polarizability: 13.979711 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%