1-(6-methylpyrazin-2-yl)piperidine-3-carbaldehyde

• ChemBase ID: 77762
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: n1c(cncc1C)N1CC(CCC1)C=O
• Canonical SMILES: O=CC1CCCN(C1)c1cncc(n1)C
• InChI: InChI=1S/C11H15N3O/c1-9-5-12-6-11(13-9)14-4-2-3-10(7-14)8-15/h5-6,8,10H,2-4,7H2,1H3
• InChIKey: NVGILFLKKKTQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyrazin-2-yl)piperidine-3-carbaldehyde
• IUPAC Traditional name: 1-(6-methylpyrazin-2-yl)piperidine-3-carbaldehyde
• Synonyms: 1-(6-Methylpyrazin-2-yl)piperidine-3-carboxaldehyde 97%; 1-(6-methylpyrazin-2-yl)piperidine-3-carbaldehyde

Database IDs

• CAS Number: 941716-81-0
• MDL Number: MFCD09879915
• PubChem SID: 162042631
• PubChem CID: 24229597

CALCULATED PROPERTIES

• Acid pKa: 14.664791
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44169724
• LogD (pH = 7.4): 0.44216833
• Log P: 0.44217438
• Molar Refractivity: 58.3803 cm^3
• Polarizability: 21.839457 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%