3,3'-Iminodipropionitrile - ≥98% , CAS No.111-94-4

CAS: 111-94-4 Cat. No.: I419708 Molecular Weight: 123.16 EC Number: 203-922-3

GRADE & PURITY ≥98%

Synonyms

EINECS 270-194-1 | Di(2-cyanoethyl)amine | Ethanamine, 2-cyano-N-(2-cyanoethyl)- | 3,3'-Iminodipropiononitrile | Bis-(2-kyanethyl)amin | J-002663 | Bis-(2-kyanethyl)amin [Czech] | BRN 1746455 | NCGC00254674-01 | 3,3'-Iminobis(propanenitrile) | Bis-(3-cyan

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyms

EINECS 270-194-1 | Di(2-cyanoethyl)amine | Ethanamine, 2-cyano-N-(2-cyanoethyl)- | 3, 3'-Iminodipropiononitrile | Bis-(2-kyanethyl)amin | J-002663 | Bis-(2-kyanethyl)amin [Czech] | BRN 1746455 | NCGC00254674-01 | 3, 3'-Iminobis(propanenitrile) | Bis-(3-cyan

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice, FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(CNCCC#N)C#N
• IUPAC Name: 3-(2-cyanoethylamino)propanenitrile
• InChIKey: SBAJRGRUGUQKAF-UHFFFAOYSA-N
• INCHI: 1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2
• Isomeric SMILES: C(CNCCC#N)C#N
• WGK Germany: 2
• RTECS: UG2975000
• UN Number: 3334
• Molecular Weight: 123.16
• Reaxy-Rn: 1746455
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1746455&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary amine - Nitrile - Carbonitrile - Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in water.
• Sensitivity: Air and moisture sensitive
• Refractive Index: 1.4610 to 1.4650
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 178°C
• Boil Point(°C): 205°C/25mmHg
• Molecular Weight: 123.160 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 123.08 Da
• Monoisotopic Mass: 123.08 Da
• Topological Polar Surface Area: 59.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 126.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Guangbin Bao, Shinuo Fan, Chunyan Hu, Chen Li, Fei Ma, Guijun Wang, Hongjie Fan, Qing Wang.  (2024)  CDK5-mediated rearrangement of vimentin during Duck Tembusu virus infection inhibits viral replication.  VETERINARY MICROBIOLOGY,      [PMID:38574695] [10.1016/j.vetmic.2024.110071]

2. Jingru Yu, Jiateng Su, Guo Yu, Zhongyang Zhang, Yue Wu, Gong Xiao, Xin Zhang, Juanjuan Hao.  (2025)  Metabolic abnormalities of the cortico‑striato‑thalamo‑cortical circuit of rats with tic disorder.  Molecular Medicine Reports,  32  (2): (1-12).  [PMID:40511541] [10.3892/mmr.2025.13592]

3. Wu Bing-xin, Ma Jun-ye, Huang Xi-chang, Liang Xue-song, Ning Bai-le, Wu Qian, Wang Shan-ze, Zhou Jun-he, Fu Wen-bin.  (2025)  Acupuncture as A Potential Therapeutic Approach for Tourette Syndrome: Modulation of Neurotransmitter Levels and Gut Microbiota.  Chinese Journal of Integrative Medicine,      [PMID:40553254] [10.1007/s11655-025-4016-5]