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Mebicar

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Name

Mebicar

EINECS N/A
CAS No. 10095-06-4 Density 1.237 g/cm3
PSA 47.10000 LogP -0.61540
Solubility N/A Melting Point N/A
Formula C8H14N4O2 Boiling Point 362.2 °C at 760 mmHg
Molecular Weight 198.225 Flash Point 171.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 10095-06-4 (mebikar) Hazard Symbols N/A
Synonyms

Glycoluril,1,3,4,6-tetramethyl- (7CI);Tetrahydro-1,3,4,6-tetramethylimidazo[4,5-d]imidazole-2,5(1H,3H)-dione;Mebikar;2,4,6,8-Tetramethyl-2,4,6,8-tetraazobizykl(3,3,0)oktandion-3,7;2,4,6,8-Tetramethyl-2,4,6,8-tetraazobicyclo(3.3.0)octane-3,7-dione;1,3,4,6-Tetramethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione;

Article Data 8

Mebicar Synthetic route

96-31-1

N,N'-Dimethylurea

10095-06-4

mebicar

Conditions
ConditionsYield
With 1-hydroxyethylene-(1,1-diphosphonic acid) In water at 80℃; for 1h; Green chemistry;62%
With 1-hydroxyethylene-(1,1-diphosphonic acid) In water at 80℃; for 2h; Green chemistry;62%

4,6,8-trimethyl-2-trimethylsilyl-2,4,6,8-tetraazabicyclo[3.3.0]octane-3,7-dione

74-88-4

methyl iodide

10095-06-4

mebicar

Conditions
ConditionsYield
With silver perchlorate at 20℃; for 2h;53%
598-94-7

1,1-Dimethylurea

10095-06-4

mebicar

Conditions
ConditionsYield
With hydrogenchloride; water
263403-90-3

1,3,4-trimethyl-tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione

10095-06-4

mebicar

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 93 percent / (Me3Si)2NH / CH2Cl2 / 1 h / 20 °C
2: 53 percent / AgClO4 / 2 h / 20 °C
View Scheme
10095-06-4

mebicar

3,7-dihydroxy-2,4,6,8-tetramethyl-2,4,6,8-tetraazabicyclo<3.3.0>octane-3,7-diylium bis(trifluoromethanesulfonate)

Conditions
ConditionsYield
With trifluorormethanesulfonic acid In dichloromethane at 70℃; for 1h;97%

europium(III) nitrate hexahydrate

10095-06-4

mebicar

[Eu(2,4,6,8-tetramethyl-2,4,6,8-tetraazabicyclo(3.3.0)octane-3,7-dione)(H2O)2(nitrate)3]2

Conditions
ConditionsYield
In acetone Sealed tube;89%

gadolinium(III) nitrate hexahydrate

10095-06-4

mebicar

C16H32Gd2N14O24*(x)H2O

Conditions
ConditionsYield
In acetone84%

samarium(III) nitrate hexahydrate

10095-06-4

mebicar

[Sm(2,4,6,8-tetramethyl-2,4,6,8-tetraazabicyclo(3.3.0)octane-3,7-dione)(H2O)2(NO3)3]2

Conditions
ConditionsYield
In acetone for 0.0833333 - 0.166667h;83%
10095-06-4

mebicar

2,5-dichloro-1,3,4,6-tetramethyl-3,3a,6,6a-tetrahydroimidazo[4,5-d]imidazol-1,4-diylium dichloride

Conditions
ConditionsYield
With phosgene In dichloromethane at 50 - 60℃; for 2h;67%
10095-06-4

mebicar

101074-07-1

bis(7-oxo-2,4,6,8-tetramethyl-2,4,6,8-tetraazabicyclo<3.3.0>octane-3-ylium) ether bis(trifluoromethanesulfonate)

Conditions
ConditionsYield
With trifluoromethylsulfonic anhydride In chloroform for 1h; Heating;59%

Mebicar Specification

The Mebicar with CAS registry number of 10095-06-4 is also known as Tetrahydro-1,3,4,6-tetramethylimidazo[4,5-d]imidazole-2,5(1H,3H)-dione. The IUPAC name is 1,3,4,6-Tetramethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione. In addition, the formula is C8H14N4O2 and the molecular weight is 198.22.

Physical properties about Mebicar are: (1)ACD/LogP: 0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.41; (4)ACD/LogD (pH 7.4): 0.41; (5)ACD/BCF (pH 5.5): 1.22; (6)ACD/BCF (pH 7.4): 1.22; (7)ACD/KOC (pH 5.5): 40.03; (8)ACD/KOC (pH 7.4): 40.03; (9)#H bond acceptors: 6; (10)Index of Refraction: 1.534; (11)Molar Refractivity: 49.85 cm3; (12)Molar Volume: 160.1 cm3; (13)Surface Tension: 40 dyne/cm; (14)Density: 1.237 g/cm3; (15)Flash Point: 171.9 °C; (16)Enthalpy of Vaporization: 60.81 kJ/mol; (17)Boiling Point: 362.2 °C at 760 mmHg; (18)Vapour Pressure: 1.96E-05 mmHg at 25 °C.

Uses of Mebicar: it is used to produce 3,7-dihydroxy-2,4,6,8-tetramethyl-2,4,6,8-tetraazabicyclo[3.3.0]octane-3,7-diylium bis(trifluoromethanesulfonate). The reaction occurs with reagent triflic acid and solvent CH2Cl2 at the temperature of 70 °C for 1 hour. The yield is about 97%.

Mebicar is used to produce 3,7-dihydroxy-2,4,6,8-tetramethyl-2,4,6,8-tetraazabicyclo[3.3.0]octane-3,7-diylium bis(trifluoromethanesulfonate).

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CN1C2C(N(C1=O)C)N(C(=O)N2C)C
2. InChI: InChI=1S/C8H14N4O2/c1-9-5-6(11(3)7(9)13)12(4)8(14)10(5)2/h5-6H,1-4H3
3. InChIKey: XIUUSFJTJXFNGH-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 3800mg/kg (3800mg/kg)   German Offenlegungsschrift Patent Document. Vol. #3306128,
rat LD50 intraperitoneal 3450mg/kg (3450mg/kg)   German Offenlegungsschrift Patent Document. Vol. #3306128,

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