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Potassium 1,2,3,6-tetrahydro-5-nitro-2,6-dioxopyrimidine-4-carboxylate

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Name

Potassium 1,2,3,6-tetrahydro-5-nitro-2,6-dioxopyrimidine-4-carboxylate

EINECS 265-891-2
CAS No. 65717-13-7 Density
Solubility Melting Point
Formula C5H2KN3O6 Boiling Point
Molecular Weight 239.18 Flash Point
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 65717-13-7 (4-Pyrimidinecarboxylicacid, 1,2,3,6-tetrahydro-5-nitro-2,6-dioxo-, potassium salt (1:1)) Hazard Symbols
Synonyms

4-Pyrimidinecarboxylicacid, 1,2,3,6-tetrahydro-5-nitro-2,6-dioxo-, monopotassium salt (9CI);

 

Potassium 1,2,3,6-tetrahydro-5-nitro-2,6-dioxopyrimidine-4-carboxylate Specification

The Potassium 1,2,3,6-tetrahydro-5-nitro-2,6-dioxopyrimidine-4-carboxylate with its cas register number is 65717-13-7. It also can be called as 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-nitro-2,6-dioxo-, potassium salt (1:1) and the IUPAC Name about this chemical is potassium 5-nitro-2,4-dioxo-1H-pyrimidine-6-carboxylate.

Physical properties about Potassium 1,2,3,6-tetrahydro-5-nitro-2,6-dioxopyrimidine-4-carboxylate are: (1)ACD/LogP: -2.17; (2)ACD/LogD (pH 5.5): -6.33; (3)ACD/LogD (pH 7.4): -6.9; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 9; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 123.74Å2.

Uses of Potassium 1,2,3,6-tetrahydro-5-nitro-2,6-dioxopyrimidine-4-carboxylate: it can be used to produce 5-nitro-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylic acid ethyl ester with chloroacetonitrile at Heating. It will need reagent conc. H2SO4 with reaction time of 10 hour(s). The yield is about 98%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1(=C(NC(=O)NC1=O)C(=O)[O-])[N+](=O)[O-].[K+]
(2)InChI: InChI=1S/C5H3N3O6.K/c9-3-2(8(13)14)1(4(10)11)6-5(12)7-3;/h(H,10,11)(H2,6,7,9,12);/q;+1/p-1
(3)InChIKey: VLUWZLLGDFXCTJ-UHFFFAOYSA-M 

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