Name: Ethyl 2-phenylpyrimidine-5-carboxylate - ≥98% , CAS No.85386-14-7
Brand: Aladdin Scientific
SKU: E195328
Availability: InStock

Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazines
Subclass	Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes	Pyrimidinecarboxylic acids and derivatives
Direct Parent	Pyrimidinecarboxylic acids
Alternative Parents	Benzene and substituted derivatives Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyrimidine-5-carboxylic acid - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
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	228.250 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	228.09 Da
Monoisotopic Mass	228.09 Da
Topological Polar Surface Area	52.100 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	244.000
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

Solution Calculators

Determine the necessary mass, volume, or concentration for preparing a solution.

Determine the dilution needed to prepare a stock solution.

Reviews

Canonical Smiles	CCOC(=O)C1=CN=C(N=C1)C2=CC=CC=C2
IUPAC Name	ethyl 2-phenylpyrimidine-5-carboxylate
InChIKey	ADXNMWBLJLAMNG-UHFFFAOYSA-N
INCHI	1S/C13H12N2O2/c1-2-17-13(16)11-8-14-12(15-9-11)10-6-4-3-5-7-10/h3-9H,2H2,1H3
Isomeric SMILES	CCOC(=O)C1=CN=C(N=C1)C2=CC=CC=C2
Molecular Weight	228.25
Reaxy-Rn	3546849
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3546849&ln=

Ethyl 2-phenylpyrimidine-5-carboxylate - ≥98% , CAS No.85386-14-7

Specifications