Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate

HCID 735952
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Basic information

CAS
38026-46-9
Standard SMILES
CCOC(=O)c1c[nH]c(=S)[nH]c1=O
InChIKey
FQFSHLBWRUOCPX-UHFFFAOYSA-N
Molecular formula
C7H8N2O3S
Average molar mass
200.22 g/mol
Monoisotopic mass
200.0255633

Names & identifiers

Preferred name
Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate
IUPAC
ethyl 4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate
English name
5-Carbethoxy-2-thiouracil
Molecular formula
C7H8N2O3S
Molecular weight
200.21

Names & synonyms

5-Carbethoxy-2-thiouracil38026-46-9DTXSID30191435Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylateRefChem:921237DTXCID40113926253-749-2Ethyl 2-thiouracil-5-carboxylateethyl 4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate2-Mercapto-5-carbethoxyuracilethyl 4-hydroxy-2-mercaptopyrimidine-5-carboxylateUracil, 5-carbethoxy-2-thio-
Show more names
5-carboethoxy-2-thiouracil5-ETHOXYCARBONYL-2-THIOURACI5-ETHOXYCARBONYL-2-THIOURACIL5-Carbethoxy-2-thiouracil,99%2-thioisoorotic acid ethyl ester5-Carbethoxy-2-thiouracil, HPLC 99%5-CARBETHOXY-2-THIOURACIL CRYSTALLINE5-Carbethoxy-4-hydroxy-2-mercaptopyrimidine
MFCD00006074NSC 11999ethyl 4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-2-thio-, ethyl ester5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-, ethyl ester4-Hydroxy-2-mercapto-5-pyrimidinecarboxylic acid ethyl ester5-Pyrimidinecarboxylic acid, 4-hydroxy-2-mercapto-, ethyl esterethyl 4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Database identifiers

CAS
38026-46-9
PubChem CID
735952
DTXSID
DTXSID30191435
ChEMBL
CHEMBL3272429
EC Number
253-749-2
Nikkaji
J51.382B

Properties

Computed structural properties

XLogP
0.1
Topological polar surface area
99.5 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
3
Heavy atoms
13

Physicochemical properties

Melting point
249 · 249-255 °C (dec.)(lit.)
Density
1.4342 · 1.4342 (rough estimate)
refractive index
1.6 · 1.6000 (estimate)
storage temp.
2 · 2-8°C
pka
6.43 · 6.43±0.25(Predicted)
Water Solubility
1.596 g/L · 1.596g/L(25 ºC)

Safety & regulation

Safety data

wgk
3
rtecs
UV7775000
hs_code
2933599590
Toxicity
mouse,LD50,intraperitoneal,250mg/kg (250mg/kg),National Technical Information Service. Vol. AD691-490,
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

Uses5-Carboxy-2-thiouracil is a possible anti-tumor agent when part of a metal complex.

Upstream & downstream products

Suppliers36 total

陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海策嵘生物科技有限公司[email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]

Related reactions

3 records
New reaction record

Compound notes

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