5-Pyrimidinecarboxylicacid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-, ethyl ester supplier

Name
5-CARBETHOXY-2-THIOURACIL
EINECS 253-749-2
CAS No. 38026-46-9
Article Data6
CAS DataBase
Density 1.42 g/cm³
Solubility 1.596g/L(25 oC)
Melting Point 249-255 °C
Formula C₇H₈N₂O₃S
Boiling Point
Molecular Weight 200.218
Flash Point
Transport Information
Appearance Slightly orange fine crystalline powder
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-Pyrimidinecarboxylicacid, 1,2,3,4-tetrahydro-4-oxo-2-thio-, ethyl ester (8CI);2-Mercapto-5-carbethoxyuracil;5-Carbethoxy-2-thiouracil;Ethyl 2-mercapto-4-hydroxypyrimidine-5-carboxylate;NSC 11999;NSC 1584;ethyl 4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate;
PSA 111.11000
LogP 0.64760

5-Pyrimidinecarboxylicacid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-, ethyl ester Specification

The 5-Pyrimidinecarboxylicacid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-, ethyl ester, with the CAS registry number 38026-46-9, is also known as Ethyl 6-oxo-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate. It belongs to the product categories of Pyridines; Pyrimidines; Purines and Pteredines. Its EINECS number is 253-749-2. This chemical's molecular formula is C₇H₈N₂O₃S and molecular weight is 200.22. What's more, its systematic name is ethyl 4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate. Additionally, it should be sealed and stored in cool and dry places.

Physical properties of 5-Pyrimidinecarboxylicacid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-, ethyl ester are: (1)ACD/LogP: -0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 17.8; (6)ACD/KOC (pH 7.4): 4.89; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 81.94 Å²; (11)Index of Refraction: 1.606; (12)Molar Refractivity: 48.48 cm³; (13)Molar Volume: 140.4 cm³; (14)Polarizability: 19.21×10^-24 cm³; (15)Surface Tension: 64.7 dyne/cm; (16)Density: 1.42 g/cm³.

Uses of 5-Pyrimidinecarboxylicacid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-, ethyl ester: it can be used to produce 2-benzylsulfanyl-4-hydroxy-pyrimidine-5-carboxylic acid ethyl ester by heating. It will need reagent NaOEt and solvent ethanol with the reaction time of 3 hours. The yield is about 62%.

chloromethyl-benzene and 5-Pyrimidinecarboxylicacid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-, ethyl ester can be used to produce 2-benzylsulfanyl-4-hydroxy-pyrimidine-5-carboxylic acid ethyl ester

When you are using this chemical, please be cautious about it as the following:
You should avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C1C(\C(=O)OCC)=C/NC(=S)N1
(2)InChI: InChI=1/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)
(3)InChIKey: FQFSHLBWRUOCPX-UHFFFAOYAP

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	250mg/kg (250mg/kg)		National Technical Information Service. Vol. AD691-490,

Product Name

5-CARBETHOXY-2-THIOURACIL

5-Pyrimidinecarboxylicacid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-, ethyl ester Specification

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