1-(pyridin-3-ylmethyl)piperidine-4-carbaldehyde

• ChemBase ID: 101515
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(Cc2cnccc2)CCC(C=O)CC1
• Canonical SMILES: O=CC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C12H16N2O/c15-10-11-3-6-14(7-4-11)9-12-2-1-5-13-8-12/h1-2,5,8,10-11H,3-4,6-7,9H2
• InChIKey: YRGNXJYVZPMIDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)piperidine-4-carbaldehyde
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)piperidine-4-carbaldehyde
• Synonyms: 1-(pyrid-3-ylmethyl)piperidine-4-carbaldehyde

Database IDs

• CAS Number: 937796-16-2
• MDL Number: MFCD09966162
• PubChem SID: 162087112
• PubChem CID: 42556102

CALCULATED PROPERTIES

• Acid pKa: 14.913203
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6800483
• LogD (pH = 7.4): 0.054100946
• Log P: 0.61146456
• Molar Refractivity: 59.9003 cm^3
• Polarizability: 23.187105 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%