2-(piperidin-4-yl)acetonitrile

• ChemBase ID: 61693
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: N#CCC1CCNCC1
• Canonical SMILES: N#CCC1CCNCC1
• InChI: InChI=1S/C7H12N2/c8-4-1-7-2-5-9-6-3-7/h7,9H,1-3,5-6H2
• InChIKey: ZVTFIBQPABQXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)acetonitrile
• IUPAC Traditional name: 2-(piperidin-4-yl)acetonitrile
• Synonyms: 4-piperidinylacetonitrile; 2-(Piperidin-4-yl)acetonitrile

Database IDs

• CAS Number: 202002-66-2
• MDL Number: MFCD09908275
• PubChem SID: 162027434
• PubChem CID: 10011903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.104738
• LogD (pH = 7.4): -2.6466117
• Log P: 0.12678252
• Molar Refractivity: 36.6297 cm^3
• Polarizability: 14.26212 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%