piperidine-2-carbaldehyde hydrochloride

• ChemBase ID: 805356
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: Cl.C1CCNC(C1)C=O
• Canonical SMILES: O=CC1CCCCN1.Cl
• InChI: InChI=1S/C6H11NO.ClH/c8-5-6-3-1-2-4-7-6;/h5-7H,1-4H2;1H
• InChIKey: SMIVUFDJLJNXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-2-carbaldehyde hydrochloride
• IUPAC Traditional name: piperidine-2-carbaldehyde hydrochloride
• Synonyms: 2-FORMYLPIPERIDINE HCL

Database IDs

• CAS Number: 1159825-30-5

CALCULATED PROPERTIES

• Acid pKa: 19.50858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6194494
• LogD (pH = 7.4): -0.94779015
• Log P: 0.188811
• Molar Refractivity: 31.7399 cm^3
• Polarizability: 12.650581 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%