1-(6-methylpyrazin-2-yl)piperidine-4-carbaldehyde

• ChemBase ID: 101403
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: N1(c2nc(cnc2)C)CCC(C=O)CC1
• Canonical SMILES: O=CC1CCN(CC1)c1cncc(n1)C
• InChI: InChI=1S/C11H15N3O/c1-9-6-12-7-11(13-9)14-4-2-10(8-15)3-5-14/h6-8,10H,2-5H2,1H3
• InChIKey: KWDJDKVUDZLNOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyrazin-2-yl)piperidine-4-carbaldehyde
• IUPAC Traditional name: 1-(6-methylpyrazin-2-yl)piperidine-4-carbaldehyde
• Synonyms: 1-(6-methylpyrazin-2-yl)piperidine-4-carbaldehyde

Database IDs

• CAS Number: 906352-82-7
• MDL Number: MFCD09025895
• PubChem SID: 162087934
• PubChem CID: 18525897

CALCULATED PROPERTIES

• Acid pKa: 14.755748
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.28561014
• LogD (pH = 7.4): 0.2862586
• Log P: 0.28626692
• Molar Refractivity: 58.5343 cm^3
• Polarizability: 21.839998 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%