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

• ChemBase ID: 54255
• Molecular Formular: C13H18ClN3
• Molecular Mass: 251.75512
• Monoisotopic Mass: 251.11892527
• SMILES: Cl.c1(ccccc1)C(N1CCN(CC1)C)C#N
• Canonical SMILES: CN1CCN(CC1)C(c1ccccc1)C#N.Cl
• InChI: InChI=1S/C13H17N3.ClH/c1-15-7-9-16(10-8-15)13(11-14)12-5-3-2-4-6-12;/h2-6,13H,7-10H2,1H3;1H
• InChIKey: JVNBDMVHQYBYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)-2-phenylacetonitrile hydrochloride
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)-2-phenylacetonitrile hydrochloride
• Synonyms: (4-Methyl-piperazin-1-yl)-phenyl-acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD11052463
• PubChem SID: 162059018
• PubChem CID: 50998916

CALCULATED PROPERTIES

• Acid pKa: 14.903367
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6235362
• LogD (pH = 7.4): 1.0667627
• Log P: 1.5096506
• Molar Refractivity: 65.46 cm^3
• Polarizability: 25.399021 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%