2-(3-methylpiperidin-1-yl)acetonitrile

• ChemBase ID: 33813
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: C1CN(CC(C1)C)CC#N
• Canonical SMILES: N#CCN1CCCC(C1)C
• InChI: InChI=1S/C8H14N2/c1-8-3-2-5-10(7-8)6-4-9/h8H,2-3,5-7H2,1H3
• InChIKey: FACOYHQFZOVUQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpiperidin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(3-methylpiperidin-1-yl)acetonitrile
• Synonyms: 2-(3-Methylpiperidino)acetonitrile; 2-(3-methylpiperidin-1-yl)acetonitrile

Database IDs

• CAS Number: 951905-03-6
• MDL Number: MFCD09906880
• PubChem SID: 160997120
• PubChem CID: 22688888

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.25382867
• LogD (pH = 7.4): 0.9207517
• Log P: 0.9414406
• Molar Refractivity: 41.6656 cm^3
• Polarizability: 16.10553 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 1.278

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%