2-(4-methylpiperazin-1-yl)propanenitrile hydrochloride

• ChemBase ID: 266290
• Molecular Formular: C8H16ClN3
• Molecular Mass: 189.68574
• Monoisotopic Mass: 189.10327521
• SMILES: N1(C(C#N)C)CCN(CC1)C.Cl
• Canonical SMILES: CC(N1CCN(CC1)C)C#N.Cl
• InChI: InChI=1S/C8H15N3.ClH/c1-8(7-9)11-5-3-10(2)4-6-11;/h8H,3-6H2,1-2H3;1H
• InChIKey: HVLHAMGGGXIJHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)propanenitrile hydrochloride
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)propanenitrile hydrochloride
• Synonyms: 2-(4-methylpiperazin-1-yl)propanenitrile hydrochloride

Database IDs

• MDL Number: MFCD15209640
• PubChem SID: 164322200
• PubChem CID: 47002655

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1593063
• LogD (pH = 7.4): -0.42297056
• Log P: 0.14198546
• Molar Refractivity: 45.596 cm^3
• Polarizability: 17.63117 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): -0.96

Product Information

• Purity: 95%