3-(4-methylpiperazin-1-yl)propanenitrile

• ChemBase ID: 123884
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: N#CCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCC#N
• InChI: InChI=1S/C8H15N3/c1-10-5-7-11(8-6-10)4-2-3-9/h2,4-8H2,1H3
• InChIKey: XMZMOGFGIJQCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpiperazin-1-yl)propanenitrile
• IUPAC Traditional name: 3-(4-methylpiperazin-1-yl)propanenitrile
• Synonyms: 3-(4-methylpiperazin-1-yl)propanenitrile; 1-(2-Cyanoethyl)-4-methylpiperazine; 4-Methyl-1-piperazinepropionitrile; 4-甲基-1-哌嗪丙腈

Database IDs

• CAS Number: 4491-92-3
• MDL Number: MFCD00051960
• Beilstein Number: 117453
• PubChem SID: 162218237
• PubChem CID: 3050146

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.6909168
• LogD (pH = 7.4): -0.9232106
• Log P: -0.18976605
• Molar Refractivity: 45.8015 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

• Boiling Point: 134-136°C/13mm
• Refractive Index: 1.4760

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%