piperidine-4-carbonitrile hydrochloride

• ChemBase ID: 70768
• Molecular Formular: C6H11ClN2
• Molecular Mass: 146.61794
• Monoisotopic Mass: 146.06107604
• SMILES: N1CCC(CC1)C#N.Cl
• Canonical SMILES: N#CC1CCNCC1.Cl
• InChI: InChI=1S/C6H10N2.ClH/c7-5-6-1-3-8-4-2-6;/h6,8H,1-4H2;1H
• InChIKey: PKMPMUHWHIIFBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-4-carbonitrile hydrochloride
• IUPAC Traditional name: piperidine-4-carbonitrile hydrochloride
• Synonyms: Piperidine-4-carbonitrile hydrochloride

Database IDs

• CAS Number: 240401-22-3
• MDL Number: MFCD09037930
• PubChem SID: 162036479
• PubChem CID: 22744637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2031791
• LogD (pH = 7.4): -1.9718177
• Log P: -0.06181896
• Molar Refractivity: 32.0546 cm^3
• Polarizability: 12.41968 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): -0.782

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%