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| CAS No.: | 761-89-7 |
|---|---|
| Name: | Methyl N-carbamoylcarbamate |
| Molecular Structure: | |
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| Formula: | C3H6N2O3 |
| Molecular Weight: | 118.092 |
| Synonyms: | Allophanicacid, methyl ester (6CI,7CI,8CI);Carbomethoxyurea;Methyl allophanate;NSC48290;carbamic acid, N-(aminocarbonyl)-, methyl ester;Methyl carbamoylcarbamate;Allophanic acid, methyl ester;Carbamic acid, (aminocarbonyl)-, methyl ester;Carbomethoxyurea;Methyl (aminocarbonyl)carbamate; |
| Density: | 1.295 g/cm3 |
| PSA: | 81.42000 |
| LogP: | 0.51230 |
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Specification
The Methyl N-carbamoylcarbamate, with the CAS registry number 761-89-7, has the systematic name of methyl carbamoylcarbamate. And the molecular formula of the chemical is C3H6N2O3.
The characteristics of this chemical are as followings: (1)ACD/LogP: -1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.18; (4)ACD/LogD (pH 7.4): -1.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.46; (8)ACD/KOC (pH 7.4): 5.43; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 49.85 Å2; (13)Index of Refraction: 1.458; (14)Molar Refractivity: 24.88 cm3; (15)Molar Volume: 91.1 cm3; (16)Polarizability: 9.86×10-24cm3; (17)Surface Tension: 46.7 dyne/cm; (18)Density: 1.295 g/cm3.
Preparation of Methyl N-carbamoylcarbamate: This chemical can be prepared by methanol and isocyanato-trimethyl-silane. The reaction time is 20 days with temperature of 20°C, and the yield is about 62%.
Uses of Methyl N-carbamoylcarbamate: It can react with formaldehyde to produce dimethyl methylenebisallophanate. This reaction will need reagent dimethyl phosphite, and the menstruum H2O. The reaction time is 1 hour with temperature 95-98°C, and the yield is about 82%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(N)NC(=O)OC
(2)InChI: InChI=1/C3H6N2O3/c1-8-3(7)5-2(4)6/h1H3,(H3,4,5,6,7)
(3)InChIKey: ICYIIEFSHYSYRV-UHFFFAOYAP
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 500mg/kg (500mg/kg) | National Technical Information Service. Vol. AD277-689, |