-
Name
6-FORMYL-URACIL MONOHYDRATE
- EINECS
- CAS No. 36327-91-0
- Article Data14
- CAS DataBase
- Density 1.567 g/cm3
- Solubility Slightly soluble in water.
- Melting Point 0°C
- Formula C5H4N2O3
- Boiling Point 0°C
- Molecular Weight 140.098
- Flash Point 0°C
- Transport Information
- Appearance
- Safety 26-36/37/39
- Risk Codes 36/37/38
-
Molecular Structure
-
Hazard Symbols
Xi
- Synonyms Orotaldehyde(8CI);2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxaldehyde;6-Formyluracil;NSC 104159;2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbaldehyde;4-pyrimidinecarboxaldehyde, 1,2,3,6-tetrahydro-2,6-dioxo-;
- PSA 106.18000
- LogP -1.95360
4-Pyrimidinecarboxaldehyde,1,2,3,6-tetrahydro-2,6-dioxo- Specification
The 4-Pyrimidinecarboxaldehyde,1,2,3,6-tetrahydro-2,6-dioxo-, with the CAS registry number 36327-91-0, has the systmatic name of 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbaldehyde. And the molecular formula of the chemical is C5H4N2O3.
The characteristics of 4-Pyrimidinecarboxaldehyde,1,2,3,6-tetrahydro-2,6-dioxo- are as followings: (1)ACD/LogP: -1.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.25; (4)ACD/LogD (pH 7.4): -2.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.79; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 57.69 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 31.61 cm3; (15)Molar Volume: 89.3 cm3; (16)Polarizability: 12.53×10-24cm3; (17)Surface Tension: 71.8 dyne/cm; (18)Density: 1.567 g/cm3.
Uses of 4-Pyrimidinecarboxaldehyde,1,2,3,6-tetrahydro-2,6-dioxo-: It can react with dodecylamine to produce 6-dodecyliminomethyl-1H-pyrimidine-2,4-dione. This reaction will need menstruum ethanol. The reaction time is 4 hours with heating, and the yield is about 81%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C\C1=C\C(=O)NC(=O)N1
(2)InChI: InChI=1/C5H4N2O3/c8-2-3-1-4(9)7-5(10)6-3/h1-2H,(H2,6,7,9,10)
(3)InChIKey: VUQNLIDVEFIQLP-UHFFFAOYAN
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