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| CAS No.: | 6153-44-2 |
|---|---|
| Name: | METHYL OROTATE |
| Article Data: | 22 |
| Molecular Structure: | |
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| Formula: | C6H6N2O4 |
| Molecular Weight: | 170.125 |
| Synonyms: | Oroticacid, methyl ester (6CI,7CI,8CI);6-Carbomethoxyuracil;Methyl orotate;NSC42009;4-pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, methyl ester;Methyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate;4-Pyrimidinecarboxylic acid, 1,2, 3,6-tetrahydro-2,6-dioxo-, methyl ester;6-Carbomethyoxyuracil;methyl 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylate;Orotic acid methyl ester;Methyl orotate;methyl 2,6-dihydroxy-4-pyrimidinecarboxylate; |
| EINECS: | 228-171-9 |
| Density: | 1.412 g/cm3 |
| Melting Point: | 244 °C |
| Boiling Point: | 299.73°C (rough estimate) |
| Appearance: | yellow to light brown crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 92.02000 |
| LogP: | -1.15020 |
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Specification
The Methyl orotate, with the CAS registry number 6153-44-2 and EINECS registry number 228-171-9, has the systematic name of methyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate. It is a kind of yellow to light brown crystalline powder. And the molecular formula of the chemical is C6H6N2O4.
The characteristics of Methyl orotate are as followings: (1)ACD/LogP: -1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.22; (4)ACD/LogD (pH 7.4): -2.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.89; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 66.92 Å2; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 35.95 cm3; (15)Molar Volume: 120.4 cm3; (16)Polarizability: 14.25×10-24cm3; (17)Surface Tension: 47.9 dyne/cm; (18)Density: 1.412 g/cm3.
Preparationof Methyl orotate: This chemical can be prepared by methyl N1,N3-dibenzyloxymethyl-orotate. The reaction will need reagent TFA. The reaction time is 0.5 hours with temperature of 72°C, and the yield is about 87%.
Uses of Methyl orotate: It can react with '4-Acetamino-1,2,3,5-tetra-O-acetyl-4-desoxy-D-ribofuranose' to produce 3-(3,4-diacetoxy-5-acetoxymethyl-1-acetyl-pyrrolidin-2-yl)-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylic acid methyl ester. This reaction will need reagent ammonium sulphate and hexamethyldisilazane, catalyst SnCl4, and the menstruum 1,2-dichloro-ethane. The reaction time is 1 hour with temperature of 0-20°C, and the yield is about 67%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)\C1=C\C(=O)NC(=O)N1
(2)InChI: InChI=1/C6H6N2O4/c1-12-5(10)3-2-4(9)8-6(11)7-3/h2H,1H3,(H2,7,8,9,11)
(3)InChIKey: UUTDWTOZAWFKFW-UHFFFAOYAT