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| CAS No.: | 591-07-1 |
|---|---|
| Name: | ACETYLUREA |
| Article Data: | 55 |
| Molecular Structure: | |
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| Formula: | C3H6N2O2 |
| Molecular Weight: | 102.093 |
| Synonyms: | Urea,acetyl- (6CI,7CI,8CI);1-Acetylurea;Acetic acid, ureide;Acetylcarbamide;Acetylurea;Monoacetylurea;N-Acetylurea;NSC 2766; |
| EINECS: | 209-698-3 |
| Density: | 1.204 g/cm3 |
| Melting Point: | 216-218 °C |
| Boiling Point: | 191.38°C (rough estimate) |
| Solubility: | 13g/L(15 oC) |
| Safety: | 22-24/25 |
| PSA: | 72.19000 |
| LogP: | 0.29240 |
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Specification
The Acetamide,N-(aminocarbonyl)- is an organic compound with the formula C3H6N2O2. The IUPAC name of this chemical is N-carbamoylacetamide. With the CAS registry number 591-07-1, it is also named as Acetylcarbamide. The product's classification code is Drug / Therapeutic Agent. Besides, it should be stored in a closed cool and dry place
Physical properties about Acetamide,N-(aminocarbonyl)- are: (1)ACD/LogP: -0.94; (2)ACD/LogD (pH 5.5): -0.94; (3)ACD/LogD (pH 7.4): -0.94; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7.31; (7)ACD/KOC (pH 7.4): 7.31; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)Polar Surface Area: 40.62 Å2; (11)Index of Refraction: 1.458; (12)Molar Refractivity: 23.13 cm3; (13)Molar Volume: 84.7 cm3; (14)Polarizability: 9.17 10-24cm3; (15)Surface Tension: 44.2 dyne/cm; (16)Density: 1.204 g/cm3.
Preparation: this chemical can be prepared by acetyl-thiourea. This reaction will need reagent 2,6-Cl2C6H3C(Cl)=NOH, Et3N and solvent tetrahydrofuran. The reaction time is 10 min at ambient temperature. The yield is about 89%.
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Uses of Acetamide,N-(aminocarbonyl)-: it can be used to produce 1-acetyl-5-tert-butyl-[1,3,5]triazinan-2-one by heating. The reaction time is 4 hours. The yield is about 81%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NC(=O)N)C
(2)InChI: InChI=1/C3H6N2O2/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)
(3)InChIKey: GKRZNOGGALENQJ-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C3H6N2O2/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)
(5)Std. InChIKey: GKRZNOGGALENQJ-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | > 1gm/kg (1000mg/kg) | National Technical Information Service. Vol. AD691-490, |