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1-Isopropyl-2，4-dioxo-1，2，3，4-tetrahydropyrimidine-5-carbonitrile - ≥97%, high purity , CAS No.57712-59-1

COA

Grade & Purity:

≥97%

Cas Number: 57712-59-1
Molecular Weight: 179.18
PubChem CID: 2779165

In stock

Item Number

I701041

Grouped product items
SKU	Size	Availability	Price	Qty
I701041-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$81.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazines
    - Subclass Pyrimidines and pyrimidine derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazines
Subclass	Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Pyrimidones
Alternative Parents	Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyrimidone - Hydropyrimidine - Vinylogous amide - Heteroaromatic compound - Lactam - Urea - Carbonitrile - Nitrile - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
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

Names and Identifiers

IUPAC Name	2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonitrile
INCHI	InChI=1S/C8H9N3O2/c1-5(2)11-4-6(3-9)7(12)10-8(11)13/h4-5H,1-2H3,(H,10,12,13)
InChIKey	OKKOFTSDDHQKNW-UHFFFAOYSA-N
Smiles	CC(C)N1C=C(C(=O)NC1=O)C#N
Isomeric SMILES	CC(C)N1C=C(C(=O)NC1=O)C#N
PubChem CID	2779165
Molecular Weight	179.18

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	179.180 g/mol
XLogP3	-0.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	179.069 Da
Monoisotopic Mass	179.069 Da
Topological Polar Surface Area	73.200 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	335.000
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

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