3-(piperidin-1-yl)propanenitrile

• ChemBase ID: 33810
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: N#CCCN1CCCCC1
• Canonical SMILES: N#CCCN1CCCCC1
• InChI: InChI=1S/C8H14N2/c9-5-4-8-10-6-2-1-3-7-10/h1-4,6-8H2
• InChIKey: YZICFVIUVMCCOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-yl)propanenitrile
• IUPAC Traditional name: 1-piperidinepropanenitrile
• Synonyms: 3-(piperidin-1-yl)propanenitrile; 3-Piperidin-1-ylpropanenitrile; β-PIPERIDINOPROPIONITRILE

Database IDs

• CAS Number: 3088-41-3
• MDL Number: MFCD00006511
• PubChem SID: 160997117
• PubChem CID: 18338

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0855268
• LogD (pH = 7.4): 0.51034325
• Log P: 0.8134805
• Molar Refractivity: 41.8934 cm^3
• Polarizability: 16.10553 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

MP Biomedicals - 05217590

MP Biomedicals Rare Chemical collection