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

• ChemBase ID: 124205
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: N#CCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC#N
• InChI: InChI=1S/C7H13N3/c1-9-4-6-10(3-2-8)7-5-9/h3-7H2,1H3
• InChIKey: XCUQQNRWWCWVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)acetonitrile
• Synonyms: 2-(4-methylpiperazin-1-yl)acetonitrile; (4-methylpiperazin-1-yl)acetonitrile

Database IDs

• CAS Number: 874-77-1
• MDL Number: MFCD03840696
• PubChem SID: 162218558
• PubChem CID: 10582860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.7740386
• LogD (pH = 7.4): -1.0282457
• Log P: -0.4267788
• Molar Refractivity: 41.1021 cm^3
• Polarizability: 15.7885475 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.214

Product Information

• Purity: 95%