3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile

• ChemBase ID: 296605
• Molecular Formular: C10H16N4
• Molecular Mass: 192.26084
• Monoisotopic Mass: 192.13749653
• SMILES: C1CN(CCN1CCC#N)CCC#N
• Canonical SMILES: N#CCCN1CCN(CC1)CCC#N
• InChI: InChI=1S/C10H16N4/c11-3-1-5-13-7-9-14(10-8-13)6-2-4-12/h1-2,5-10H2
• InChIKey: QXQYJEMSNUMUPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile
• IUPAC Traditional name: 3-[4-(2-cyanoethyl)piperazin-1-yl]propanenitrile
• Synonyms: 1,4-Bis(2-cyanoethyl)piperazine; 3,3'-Piperazine-1,4-diylbis(propionitrile); 1,4-Piperazinedipropionitrile; 1,4-哌嗪二丙氰

Database IDs

• CAS Number: 4159-11-9
• EC Number: 223-992-9
• MDL Number: MFCD00552911
• PubChem SID: 180682136
• PubChem CID: 77808

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2017233
• LogD (pH = 7.4): -0.4438569
• Log P: -0.41682112
• Molar Refractivity: 55.5648 cm^3
• Polarizability: 21.157312 Å^3
• Polar Surface Area: 54.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-66°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 96%