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| CAS No.: | 23945-44-0 |
|---|---|
| Name: | 2,4-Dihydroxypyrimidine-5-carboxylic acid |
| Article Data: | 29 |
| Molecular Structure: | |
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| Formula: | C5H4N2O4 |
| Molecular Weight: | 156.098 |
| Synonyms: | 5-Pyrimidinecarboxylicacid, 2,4-dihydroxy- (8CI);2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylicacid;5-Carboxyuracil;5-Uracilcarboxylicacid;Isoorotic acid;NSC 1589;NSC 79561;2,4-Dihydroxypyrimidine-5-carboxylic acid;2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylic acid; |
| EINECS: | 245-947-2 |
| Density: | 1.642 g/cm3 |
| Melting Point: | 283 °C (dec.)(lit.) |
| Boiling Point: | 564.9 °C at 760 mmHg |
| Flash Point: | 295.4 °C |
| Solubility: | 1.8g/L(20 oC) |
| Appearance: | white to slightly yellow crystalline powder |
| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 103.02000 |
| LogP: | -1.23860 |
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Specification
The 2,4-Dihydroxypyrimidine-5-carboxylic acid, with the CAS registry number 23945-44-0 and EINECS registry number 245-947-2, has the systematic name of 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid. And the molecular formula of this chemical is C5H4N2O4. It is a kind of white to slightly yellow crystalline powder, and belongs to the following product categories: Carboxylic Acids; Pyrazines, Pyrimidines & Pyridazines; Pyridine; Nucleotides and Nucleosides; Bases & Related Reagents; Nucleotides; Carboxylic Acids; Pyrazines, Pyrimidines & Pyridazines. What's more, it is usually used as medicine intermediate.
The physical properties of 2,4-Dihydroxypyrimidine-5-carboxylic acid are as following: (1)ACD/LogP: -0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.38; (4)ACD/LogD (pH 7.4): -4.19; (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: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 66.92 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 31.11 cm3; (15)Molar Volume: 95 cm3; (16)Polarizability: 12.33×10-24cm3; (17)Surface Tension: 68.5 dyne/cm; (18)Density: 1.642 g/cm3; (19)Flash Point: 295.4 °C; (20)Enthalpy of Vaporization: 89.28 kJ/mol; (21)Boiling Point: 564.9 °C at 760 mmHg; (22)Vapour Pressure: 1.35E-13 mmHg at 25°C.
Uses of 2,4-Dihydroxypyrimidine-5-carboxylic acid: It can be used to produce 5,5-dibromo-6-hydroxy-dihydro-pyrimidine-2,4-dione. This reaction will need reagent Br2, and the solvent H2O. And the yield is about 79%.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(c(=O)[nH]c(=O)[nH]1)C(=O)O
(2)InChI: InChI=1/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
(3)InChIKey: ZXYAAVBXHKCJJB-UHFFFAOYAK