2-(1-methylpiperidin-4-yl)acetaldehyde

• ChemBase ID: 78535
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: N1(CCC(CC=O)CC1)C
• Canonical SMILES: O=CCC1CCN(CC1)C
• InChI: InChI=1S/C8H15NO/c1-9-5-2-8(3-6-9)4-7-10/h7-8H,2-6H2,1H3
• InChIKey: RLBGFQHGJXQUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpiperidin-4-yl)acetaldehyde
• IUPAC Traditional name: 2-(1-methylpiperidin-4-yl)acetaldehyde
• Synonyms: 2-(1-Methylpiperidin-4-yl)acetaldehyde; 1-Methyl-4-(2-oxoethyl)piperidine; (1-Methylpiperidin-4-yl)acetaldehyde

Database IDs

• CAS Number: 10333-64-9
• MDL Number: MFCD08458721
• PubChem SID: 162043298
• PubChem CID: 21666286

CALCULATED PROPERTIES

• Acid pKa: 17.833605
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.6391923
• LogD (pH = 7.4): -0.9017439
• Log P: 0.29326534
• Molar Refractivity: 42.0197 cm^3
• Polarizability: 16.334124 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%