Cyanoacetic acid-osu - ≥97% , CAS No.56657-76-2

CAS: 56657-76-2 Cat. No.: C185258 Molecular Weight: 182.1 EC Number: 965-365-9

GRADE & PURITY ≥97%

Synonyms

2,5-Dioxopyrrolidin-1-yl cyanoacetate | EN300-7374615 | 3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropanenitrile | cyano-acetic acid 2,5-dioxo-pyrrolidin-1-yl ester | CYANOACETIC ACID-OSU | (2,5-dioxopyrrolidin-1-yl) 2-cyanoacetate | AM85823 | OZLIBRFWDOSHRS

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Cyanoacetic Acid N-Hydroxysuccinimide Ester is used as a pharmaceutical intermediate. It is used in the preparation of substituted pyrrolopyrimidinamines as selective Janus kinase inhibitors for the treatment of autoimmune diseases and organ transplant rejection.

Specifications

Synonyms

2, 5-Dioxopyrrolidin-1-yl cyanoacetate | EN300-7374615 | 3-[(2, 5-dioxopyrrolidin-1-yl)oxy]-3-oxopropanenitrile | cyano-acetic acid 2, 5-dioxo-pyrrolidin-1-yl ester | CYANOACETIC ACID-OSU | (2, 5-dioxopyrrolidin-1-yl) 2-cyanoacetate | AM85823 | OZLIBRFWDOSHRS

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504771231
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771231
• Canonical Smiles: C1CC(=O)N(C1=O)OC(=O)CC#N
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-cyanoacetate
• InChIKey: OZLIBRFWDOSHRS-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2O4/c8-4-3-7(12)13-9-5(10)1-2-6(9)11/h1-3H2
• Isomeric SMILES: C1CC(=O)N(C1=O)OC(=O)CC#N
• Molecular Weight: 182.1
• Reaxy-Rn: 5432470
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5432470&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine-2-ones
• Alternative Parents: Dicarboximides Lactams Nitriles Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 2-pyrrolidone - Dicarboximide - Lactam - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Azacycle - Carbonyl group - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.
• 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: DMSO (Slightly)
• Sensitivity: Sensitive to humidity
• Melt Point(°C): 134-138°C
• Molecular Weight: 182.130 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 182.033 Da
• Monoisotopic Mass: 182.033 Da
• Topological Polar Surface Area: 87.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 298.000
• 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