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5-Carboxy-2-thiouracil

5-Carboxy-2-thiouracil structure

CAS No:
23945-50-8
Formula:
C5H4N2O3S
Chemical Name:
5-Carboxy-2-thiouracil
Synonyms:
5-Pyrimidinecarboxylic acid,1,2,3,4-tetrahydro-4-oxo-2-thioxo-;5-Pyrimidinecarboxylic acid,4-hydroxy-2-mercapto-;1,2,3,4-Tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylic acid;4-Hydroxy-2-mercapto-5-pyrimidinecarboxylic acid;2-Thiouracil-5-carboxylic acid;5-Uracilcarboxylic acid,2-thio-;2-Mercapto-4-hydroxypyrimidine-5-carboxylic acid;2-Mercapto-5-carboxyuracil;5-Carboxy-2-thiouracil;4-Oxo-1,2,3,4-tetrahydro-2-(thioxo)pyrimidine-5-carboxylic acid;321-22-2;857526-84-2
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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5-Carboxy-2-thiouracil Basic Attributes

Molecular Weight：

172.16

Exact Mass：

172.16

EC Number：

245-948-8

DSSTox ID：

DTXSID6066943

HScode：

2933599090

Characteristics

PSA：

111

XLogP3：

-0.1

Density：

1.74g/cm3

Melting Point：

246-247 °C (decomp)

Boiling Point：

461.2°C at 760 mmHg

Flash Point：

232.7ºC

Refractive Index：

1.719

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

5-Carboxy-2-thiouracil Use and Manufacturing

Methods of Manufacturing

Potassium tertiary butoxide (43.7 g, 389 mmol) and dimethyl sulfoxide (400 ml) were put in a 2-L egg-plant type flask to make a solution, ethyl 2-thiouracil-5-carboxylate (5.0 g, 25.0 mmol) was slowly added dropwise to the solution, and the mixture was subjected to reaction at room temperature for 1 hour. After the completion of the reaction, methanol (500 ml) was added to the reaction mixture, and the precipitate deposited was filtered. The resultant precipitate was dissolved in water, and hydrochloric acid was added to this solution to give Potassium tertiary butoxide (43.7 g, 389 mmol) and dimethyl sulfoxide (400 ml) were put in a 2-L egg-plant type flask to make a solution, ethyl 2-thiouracil-5-carboxylate (5.0 g, 25.0 mmol) was slowly added dropwise to the solution, and the mixture was subjected to reaction at room temperature for 1 hour. After the completion of the reaction, methanol (500 ml) was added to the reaction mixture, and the precipitate deposited was filtered. The resultant precipitate was dissolved in water, and hydrochloric acid was added to this solution to give

Manufacturing Info：

5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-: INACTIVE

Computed Properties

Molecular Weight:172.16
XLogP3:-0.1
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:171.99426317
Monoisotopic Mass:171.99426317
Topological Polar Surface Area:111
Heavy Atom Count:11
Complexity:271
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes