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| CAS No.: | 774-07-2 |
|---|---|
| Name: | ETHYL 4-AMINO-2-MERCAPTOPYRIMIDINE-5-CARBOXYLATE |
| Molecular Structure: | |
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| Formula: | C7H9N3O2S |
| Molecular Weight: | 199.233 |
| Synonyms: | 5-Pyrimidinecarboxylicacid, 4-amino-1,2-dihydro-2-thioxo-, ethyl ester (7CI,9CI);5-Pyrimidinecarboxylicacid, 4-amino-2-mercapto-, ethyl ester (6CI,8CI);NSC 9308; |
| EINECS: | 200-258-5 |
| Density: | 1.48 g/cm3 |
| Melting Point: | 261-263 °C |
| Boiling Point: | 329.7 °C at 760 mmHg |
| Flash Point: | 153.2 °C |
| Appearance: | White solid |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 116.90000 |
| LogP: | 1.10540 |
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Specification
The IUPAC name of 5-Pyrimidinecarboxylicacid, 6-amino-1,2-dihydro-2-thioxo-, ethyl ester is ethyl 6-amino-2-sulfanylidene-1H-pyrimidine-5-carboxylate. With the CAS registry number 774-07-2, it is also named as Ethyl 4-amino-2-mercapto-5-pyrimidinecarboxylate. The product's categories are Nucleotides and Nucleosides; Bases & Related Reagents; Nucleotides; Sulfur; Esters; Pyrazines, Pyrimidines & Pyridazines. It is white solid which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place
The other characteristics of this product can be summarized as: (1)ACD/LogP: -1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.24; (4)ACD/LogD (pH 7.4): -3.47; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 77.23 Å2; (13)Index of Refraction: 1.659; (14)Molar Refractivity: 49.65 cm3; (15)Molar Volume: 134.5 cm3; (16)Polarizability: 19.68×10-24 cm3; (17)Surface Tension: 52.7 dyne/cm; (18)Density: 1.48 g/cm3; (19)Flash Point: 153.2 °C; (20)Enthalpy of Vaporization: 57.22 kJ/mol; (21)Boiling Point: 329.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000174 mmHg at 25°C.
Uses of 5-Pyrimidinecarboxylicacid, 6-amino-1,2-dihydro-2-thioxo-, ethyl ester: It can react with dimethoxymethyl-dimethyl-amine to get 4-amino-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester. This reaction needs solvent toluene by heating. The reaction time is 20 hours. The yield is 55%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:S=C1/N=C\C(\C(=O)OCC)=C(\N)N1
2. InChI:InChI=1/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,13)
3. InChIKey:DKTWKRWWQKVQQB-UHFFFAOYAQ
The following is the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 320mg/kg (320mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03521, |