piperidine-4-carbaldehyde hydrochloride

• ChemBase ID: 805357
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: Cl.C1(CCNCC1)C=O
• Canonical SMILES: O=CC1CCNCC1.Cl
• InChI: InChI=1S/C6H11NO.ClH/c8-5-6-1-3-7-4-2-6;/h5-7H,1-4H2;1H
• InChIKey: BUDPPMIPWUJUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-4-carbaldehyde hydrochloride
• IUPAC Traditional name: piperidine-4-carbaldehyde hydrochloride
• Synonyms: 4-FORMYLPIPERIDINE HCL

Database IDs

• CAS Number: 1159825-32-7

CALCULATED PROPERTIES

• Acid pKa: 17.23251
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.500529
• LogD (pH = 7.4): -2.84719
• Log P: -0.2783841
• Molar Refractivity: 32.1499 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%