2-(piperidin-3-yl)acetonitrile hydrochloride

• ChemBase ID: 63811
• Molecular Formular: C7H13ClN2
• Molecular Mass: 160.64452
• Monoisotopic Mass: 160.07672611
• SMILES: N1CCCC(CC#N)C1.Cl
• Canonical SMILES: N#CCC1CCCNC1.Cl
• InChI: InChI=1S/C7H12N2.ClH/c8-4-3-7-2-1-5-9-6-7;/h7,9H,1-3,5-6H2;1H
• InChIKey: JOFBEZBCUSIDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-(piperidin-3-yl)acetonitrile hydrochloride
• Synonyms: 2-(3-Piperidyl)acetonitrile hydrochloride

Database IDs

• CAS Number: 5562-23-2
• MDL Number: MFCD19443966
• PubChem SID: 162029550
• PubChem CID: 66521688

CALCULATED PROPERTIES

• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.970018
• LogD (pH = 7.4): -1.8847595
• Log P: 0.20473625
• Molar Refractivity: 36.5527 cm^3
• Polarizability: 14.26212 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%