Ethyl 4-amino-2-thioxo-1,2-dihydro-5-pyrimidinecarboxylate

Basic Information

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CAS Number

774-07-2

Molecular Formula

C7H9N3O2S

Molecular Weight

199.24 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

273 ºC

Boiling Point

329.7 ℃ at 760 mmHg

Density

1.48±0.1 g/cm3 (20 ºC 760 Torr),

Flash Point

153.2°C

Refractive Index

1.659

SMILES

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CCOC(=O)C1=C(NC(=S)N=C1)N

InChI

InChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,13)

InChIKey

DKTWKRWWQKVQQB-UHFFFAOYSA-N

LogP

0.7284599999999999

Topological Polar Surface Area

81.73 Å²

Hydrogen Bond Donor/Acceptor

3 / 5

Complexity

309

Synonyms & References

English

5-Pyrimidinecarboxylic acid,2-dihydro-2-thioxo-, ethyl ester
ETHYL 4-AMINO-2-MERCAPROPYRIMIDINE-5-CARBOXYLATE
MFCD00023227
ethyl 4-amino-2-mercaptopyrimidine 5-carboxylate
SCHEMBL3092283
CS-0078660
SR-01000388261
EN300-22200
ETHYL 4-AMINO-2-THIOXO-1,2-DIHYDRO-5-PYRIMIDINECARBOXYLATE
ethyl 4-imino-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
AC-33841
ethyl 6-amino-2-sulfanylidene-1H-pyrimidine-5-carboxylate
SB55770
Ethyl 4-amino-2-mercapto-5-pyrimidinecarboxylate
774-07-2
SY042105
ethyl 6-amino-2-sulfanylidene-1,2-dihydropyrimidine-5-carboxylate
FT-0626070
W-203774
Ethyl 4-amino-2-mercaptopyrimidine-5-carboxylate
ethyl 6-amino-2-thioxo-1,2-dihydro-5-pyrimidinecarboxylate
ethyl 6-amino-2-thioxo-1,2-dihydropyrimidine-5-carboxylate
NSC 9308
BB 0217306
WLN: T6N CNJ BSH DZ EVO2
AN-584/40148165
Ethyl 4-imino-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CCG-15034
5-Pyrimidinecarboxylic acid, 4-amino-2-mercapto-, ethyl ester
5-Pyrimidinecarboxylic acid, 4-amino-2,3-dihydro-2-thioxo-, ethyl ester
s10354

MDL Number

MFCD00023227

Customs Code

2933599090

FAQ

What are the physical and chemical properties of Ethyl 4-amino-2-thioxo-1,2-dihydro-5-pyrimidinecarboxylate (CAS: 774-07-2)?

Ethyl 4-amino-2-thioxo-1,2-dihydro-5-pyrimidinecarboxylate (CAS: 774-07-2) is a crystalline solid with a molecular weight of approximately 218.21 g/mol. It is sparingly soluble in water and more soluble in organic solvents like methanol and ethanol. The compound is known for its reactivity, particularly towards nucleophilic substitution reactions. It also exhibits some basic properties due to the amino group.

How is Ethyl 4-amino-2-thioxo-1,2-dihydro-5-pyrimidinecarboxylate (CAS: 774-07-2) typically synthesized?

Ethyl 4-amino-2-thioxo-1,2-dihydro-5-pyrimidinecarboxylate (CAS: 774-07-2) is typically synthesized via a multi-step process involving the formation of a pyrimidine ring followed by amino and thio substitution. Key steps include the condensation of an amino acid derivative with a pyrimidine, followed by a thio substitution reaction. Catalysts like titanium tetrachloride are often used to improve the yield and selectivity of the reaction.

What industries use Ethyl 4-amino-2-thioxo-1,2-dihydro-5-pyrimidinecarboxylate (CAS: 774-07-2)?

Ethyl 4-amino-2-thioxo-1,2-dihydro-5-pyrimidinecarboxylate (CAS: 774-07-2) is used in a variety of industries, particularly in pharmaceuticals where it serves as a precursor for drug synthesis. It also finds applications in the development of sensors and semiconductors due to its unique chemical properties.

What precautions should be taken when handling Ethyl 4-amino-2-thioxo-1,2-dihydro-5-pyrimidinecarboxylate (CAS: 774-07-2)?

When handling Ethyl 4-amino-2-thioxo-1,2-dihydro-5-pyrimidinecarboxylate (CAS: 774-07-2), it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The compound should be stored in a cool, dry place away from direct sunlight and incompatible materials. Fume hoods should be used during handling to minimize inhalation risks. Always refer to the safety data sheet (SDS) for detailed handling and safety information.