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CAS No.: | 504-17-6 |
---|---|
Name: | 4,6-Dihydroxy-2-mercaptopyrimidine |
Article Data: | 21 |
Molecular Structure: | |
Formula: | C4H4N2O2S |
Molecular Weight: | 144.154 |
Synonyms: | Barbituricacid, 2-thio- (8CI);1,2,3,4,5,6-Hexahydro-4,6-dioxopyrimidine-2-thione;2-Mercapto-4,6-dihydroxypyrimidine;2-Mercaptobarbituric acid;2-Mercaptopyrimidine-4,6-diol;2-Thio-4,6-dioxypyrimidine;2-Thiobarbituricacid;2-Thiopyrimidine-4,6-diol;Austranal;Bathyran;Hexahydropyrimidine-4,6-dione-2-thione;NSC 4733;Thiobarbituric acid;4,6-Dihydroxy-2-mercaptopyrimidine; |
EINECS: | 207-985-8 |
Density: | 1.69 g/cm3 |
Melting Point: | 245 °C (dec.)(lit.) |
Boiling Point: | 463.4 °C at 760 mmHg |
Flash Point: | 234 °C |
Solubility: | water: <6 g/L (20 °C) |
Appearance: | off-white to yellow powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 22-24/25-37/39-26 |
PSA: | 90.29000 |
LogP: | -0.43500 |
Conditions | Yield |
---|---|
With sodium In ethanol for 6h; Reflux; | 80% |
With ethanol; sodium In neat liquid at 60℃; for 0.5h; Reagent/catalyst; Sonication; | 79% |
With sodium methylate In methanol at 65℃; for 8h; | 72% |
Propargylic aldehyde
5-Iodo-2'-deoxyuridine
A
4,6-dihydroxy-2-mercaptopyrimidine
Conditions | Yield |
---|---|
With triethylamine In N-methyl-acetamide; ethyl acetate | A n/a B 25% |
sodium diethylmalonate
thiourea
4,6-dihydroxy-2-mercaptopyrimidine
Conditions | Yield |
---|---|
With ethanol at 80℃; |
Conditions | Yield |
---|---|
In dimethylsulfoxide-d6 at 22 - 28℃; Mechanism; pH = 1-2; |
4,6-dihydroxy-2-mercaptopyrimidine
Conditions | Yield |
---|---|
With sulfuric acid |
4,6-dihydroxy-2-mercaptopyrimidine
Conditions | Yield |
---|---|
With sulfuric acid |
Conditions | Yield |
---|---|
In water |
4,6-dihydroxy-2-mercaptopyrimidine
N-(3, 5-dichlorophenyl)-2-(4-formylphenoxy)acetamide
N-(3,5-dichlorophenyl)-2-(4-((4,6-dioxo-2-thioxotetrahydropyrimidin-5(6H)-ylidene)methyl)phenoxy)acetamide
Conditions | Yield |
---|---|
In ethanol; water at 80℃; | 99.1% |
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Thiobarbituric acid, with the CAS number 504-17-6, is an organic compound and a heterocycle. It has many Synonyms of TBA; TIMTEC-BB SBB004132; THIOBARBITURIC ACID; 5h)-pyrimidinedione,dihydro-2-thioxo-6(1h; 6(1H,5H)-Pyrimidinedione,dihydro-2-thioxo-4; austranal; 2-mercaptobarbituricacid; 2-thio-barbituricaci. It is used to quantitate lipopolysaccharides, carrageenan, and sialic acids. Used to detect lipid hydroperoxides and lipid oxidation.
Physical properties about Thiobarbituric acid are: (1)ACD/LogP: -0.518; (2)ACD/LogD (pH 5.5): -0.86; (3)ACD/LogD (pH 7.4): -2.37; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 5.63; (7)ACD/KOC (pH 7.4): 1.00; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)Index of Refraction: 1.645; (11)Molar Refractivity: 33.166 cm3; (12)Molar Volume: 91.445 cm3; (13)Polarizability: 13.148 10-24cm3; (14)Surface Tension: 80.661003112793 dyne/cm; (15)Density: 1.576 g/cm3
When you are using Thiobarbituric acid, please be cautious about it as the following:
1. Do not breathe dust;
2. Avoid contact with skin and eyes;
3. Wear suitable gloves and eye/face protection;
4. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9);
(2)InChIKey=RVBUGGBMJDPOST-UHFFFAOYSA-N;
(3)SmilesC1(CC(NC(N1)=S)=O)=O;
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
guinea pig | LD50 | unreported | 4650mg/kg (4650mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 25(5), Pg. 50, 1981. | |
mouse | LD50 | intraperitoneal | 600mg/kg (600mg/kg) | National Technical Information Service. Vol. AD277-689, | |
mouse | LD50 | unreported | 829mg/kg (829mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 25(5), Pg. 50, 1981. | |
rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 25(5), Pg. 50, 1981. | |
rat | LD50 | unreported | 5060mg/kg (5060mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 25(5), Pg. 50, 1981. |