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| CAS No.: | 2565-47-1 |
|---|---|
| Name: | N-METHYLBARBITURIC ACID |
| Article Data: | 36 |
| Molecular Structure: | |
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| Formula: | C5H6N2O3 |
| Molecular Weight: | 142.114 |
| Synonyms: | Barbituricacid, 1-methyl- (6CI,7CI,8CI);1-Methylbarbituric acid;1-Methylpyrimidine-2,4,6(1H,3H,5H)-trione;3-Methylbarbituric acid;N-Methylbarbituric acid;NSC 81440; |
| EINECS: | 219-894-0 |
| Density: | 1.379g/cm3 |
| Melting Point: | 132 °C |
| Boiling Point: | 279.7°Cat760mmHg |
| Flash Point: | 122.9°C |
| PSA: | 75.09000 |
| LogP: | -1.22080 |
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Specification
The 1-Methylbarbituric acid, with the cas registry number 2565-47-1, has the systematic name of 1-methylpyrimidine-2,4,6(1H,3H,5H)-trione. The molecular formula of the chemical is C5H6N2O3.
The characteristics of this chemical are as followings: (1)ACD/LogP: -0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.23; (4)ACD/LogD (pH 7.4): -2.75; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.64; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 57.69 ?2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 30.46 cm3; (15)Molar Volume: 103 cm3; (16)Polarizability: 12.07 10-24cm3; (17)Surface Tension: 47.6 dyne/cm; (18)Density: 1.379 g/cm3; (19)Flash Point: 122.9 °C; (20)Enthalpy of Vaporization: 60.17 kJ/mol; (21)Boiling Point: 279.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000478 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1N(C(=O)NC(=O)C1)C
(2)InChI: InChI=1/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)
(3)InChIKey: DCGGMHIZEAHUJL-UHFFFAOYAT