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Acetamide,N-(aminocarbonyl)-

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Name

Acetamide,N-(aminocarbonyl)-

EINECS 209-698-3
CAS No. 591-07-1 Density 1.204 g/cm3
PSA 72.19000 LogP 0.29240
Solubility 13g/L(15 oC) Melting Point 216-218 °C
Formula C3H6N2O2 Boiling Point 191.38°C (rough estimate)
Molecular Weight 102.093 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 591-07-1 (ACETYLUREA) Hazard Symbols N/A
Synonyms

Urea,acetyl- (6CI,7CI,8CI);1-Acetylurea;Acetic acid, ureide;Acetylcarbamide;Acetylurea;Monoacetylurea;N-Acetylurea;NSC 2766;

Article Data 55

Acetamide,N-(aminocarbonyl)- 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%.

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%.

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,

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