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116451-49-1

Basic Information
CAS No.: 116451-49-1
Name: 1-(2,2-Diethoxyethyl)-3-methoxyurea
Molecular Structure:
Molecular Structure of 116451-49-1 (1-(2,2-Diethoxyethyl)-3-methoxyurea)
Formula: C8H18N2O4
Molecular Weight: 206.242
Synonyms: N-(2,2-Diethoxyethyl)-N'-methoxy-Urea;
Density: 1.058 g/cm3
Melting Point: 56-58 °C(Solv: hexane (110-54-3))
PSA: 68.82000
LogP: 1.02790
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Specification

The Urea,N-(2,2-diethoxyethyl)-N'-methoxy-, with the CAS registry number of 116451-49-1, is also known as N-(2,2-Diethoxyethyl)-N'-methoxy-Urea. Its molecular formula is C8H18N2O4 and molecular weight is 206.24. What's more, its systematic name is 1-(2,2-Diethoxyethyl)-3-methoxy-urea.

Physical properties about the Urea,N-(2,2-diethoxyethyl)-N'-methoxy- are: (1)ACD/LogP: 1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.1; (4)ACD/LogD (pH 7.4): 1.1; (5)#H bond acceptors: 6; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 7; (8)Polar Surface Area: 68.82 Å2; (9)Index of Refraction: 1.441; (10)Molar Refractivity: 51.52 cm3; (11)Molar Volume: 194.8 cm3; (14)Surface Tension: 33.2 dyne/cm; (15)Density: 1.058 g/cm3.

Preparation: this chemical can be obtained by O-Methyl-hydroxylamine; hydrochloride and 2,2-Diethoxyethyl isocyanate. The reaction needs reagent (C2H5)3N and solvent CHCl3. The reaction time is 45 min with reaction temperature of 20 °C. The yield is about 77 %.

The Urea,N-(2,2-diethoxyethyl)-N'-methoxy- can be obtained by O-Methyl-hydroxylamine; hydrochloride and 2,2-Diethoxyethyl isocyanate

Uses: it is used to produce other chemicals. For example, it is used to produce 1-Methoxy-2,3-dihydroimidazole-2-one. This reaction needs reagent HCl. Meanwhile, it needs solvent Ethanol. The reaction time is 5 h with reaction temperature of 20 °C. The yield is about 82 %.

The Urea,N-(2,2-diethoxyethyl)-N'-methoxy- is used to produce 1-Methoxy-2,3-dihydroimidazole-2-one

You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(CNC(=O)NOC)OCC
(2) InChI: InChI=1/C8H18N2O4/c1-4-13-7(14-5-2)6-9-8(11)10-12-3/h7H,4-6H2,1-3H3,(H2,9,10,11)
(3) InChIKey: BHXLZXJRTXHILL-UHFFFAOYAO