2-(4-ethylpiperazin-1-yl)acetonitrile

• ChemBase ID: 42867
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: C1N(CCN(C1)CC#N)CC
• Canonical SMILES: CCN1CCN(CC1)CC#N
• InChI: InChI=1S/C8H15N3/c1-2-10-5-7-11(4-3-9)8-6-10/h2,4-8H2,1H3
• InChIKey: HUOKGKBTYCFARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)acetonitrile
• Synonyms: 2-(4-Ethylpiperazino)acetonitrile

Database IDs

• CAS Number: 90206-22-7
• MDL Number: MFCD09152768
• PubChem SID: 162047630
• PubChem CID: 22688890

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.6662488
• LogD (pH = 7.4): -0.89272404
• Log P: -0.069970824
• Molar Refractivity: 45.8507 cm^3
• Polarizability: 17.63117 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 43 °C; 40-43°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%