Name: Ethyl 2-cyano-2-(pyrimidin-2-yl)acetate - ≥95% , CAS No.65364-63-8
Brand: Aladdin Scientific
SKU: E194413
Availability: InStock

Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazines
Subclass	Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Pyrimidines and pyrimidine derivatives
Alternative Parents	Heteroaromatic compounds Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyrimidine - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Azacycle - Carbonyl group - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyrimidines and pyrimidine derivatives. These are compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four carbon atoms.
External Descriptors	Not available
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

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	191.190 g/mol
XLogP3	0.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	191.069 Da
Monoisotopic Mass	191.069 Da
Topological Polar Surface Area	75.900 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	240.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Solution Calculators

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Reviews

Canonical Smiles	CCOC(=O)C(C#N)C1=NC=CC=N1
IUPAC Name	ethyl 2-cyano-2-pyrimidin-2-ylacetate
InChIKey	CGJJSVUMDOTFHU-UHFFFAOYSA-N
INCHI	1S/C9H9N3O2/c1-2-14-9(13)7(6-10)8-11-4-3-5-12-8/h3-5,7H,2H2,1H3
Isomeric SMILES	CCOC(=O)C(C#N)C1=NC=CC=N1
Molecular Weight	191.19
Reaxy-Rn	787840
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=787840&ln=

Ethyl 2-cyano-2-(pyrimidin-2-yl)acetate - ≥95% , CAS No.65364-63-8

Specifications