2-(piperidin-4-yl)acetonitrile hydrochloride

• ChemBase ID: 63662
• Molecular Formular: C7H13ClN2
• Molecular Mass: 160.64452
• Monoisotopic Mass: 160.07672611
• SMILES: Cl.C1C(CC#N)CCNC1
• Canonical SMILES: N#CCC1CCNCC1.Cl
• InChI: InChI=1S/C7H12N2.ClH/c8-4-1-7-2-5-9-6-3-7;/h7,9H,1-3,5-6H2;1H
• InChIKey: ZMGVIBYONJXGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-(piperidin-4-yl)acetonitrile hydrochloride
• Synonyms: 2-(4-Piperidyl)acetonitrile hydrochloride

Database IDs

• CAS Number: 153566-98-4
• MDL Number: MFCD12026392
• PubChem SID: 162029401
• PubChem CID: 49759129

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%