3-(piperazin-1-yl)propanenitrile

• ChemBase ID: 32066
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: C(#N)CCN1CCNCC1
• Canonical SMILES: N#CCCN1CCNCC1
• InChI: InChI=1S/C7H13N3/c8-2-1-5-10-6-3-9-4-7-10/h9H,1,3-7H2
• InChIKey: MVOFPBMQTXKONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)propanenitrile
• IUPAC Traditional name: 3-(piperazin-1-yl)propanenitrile
• Synonyms: 3-(1-Piperazino)propionitrile; 3-(Piperazin-1-yl)propionitrile; 3-(Piperazin-1-yl)propanenitrile 97%; 3-(piperazin-1-yl)propanenitrile; 3-(1-Piperazino)propionitrile; 3-(1-Piperazinyl)propionitrile; 1-Piperazinepropionitrile; 1-(2-Cyanoethyl)piperazine; 3-Piperazinopropionitrile; 1-哌嗪丙腈; 1-(2-氰乙基)哌嗪; 3-(哌嗪-1-基)丙腈

Database IDs

• CAS Number: 34064-86-3
• MDL Number: MFCD02093566
• PubChem SID: 160995373; 24890224
• PubChem CID: 2052050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6906824
• LogD (pH = 7.4): -2.3784254
• Log P: -0.572814
• Molar Refractivity: 40.5068 cm^3
• Polarizability: 15.7885475 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-98°C/3mm
• Refractive Index: n20/D 1.493

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0%; 97%
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C7H13N3

DETAILS

Sigma Aldrich - 95947

Packaging
1 g in glass bottle