CAS No.10095-06-4,mebikar Suppliers

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Basic Information

Molecular Structure:
CAS No.:	10095-06-4
Name:	mebikar
Article Data:	8

Formula:	C₈H₁₄N₄O₂
Molecular Weight:	198.225
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;
Density:	1.237 g/cm³
Boiling Point:	362.2 °C at 760 mmHg
Flash Point:	171.9 °C
PSA:	47.10000
LogP:	-0.61540

Synthetic route

: 131543-46-9
Glyoxal

: 96-31-1
N,N'-Dimethylurea

: 10095-06-4
mebicar

Conditions

Conditions	Yield
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

Conditions	Yield
With silver perchlorate at 20℃; for 2h;	53%

: 131543-46-9
Glyoxal

: 598-94-7
1,1-Dimethylurea

: 10095-06-4
mebicar

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
In acetone Sealed tube;	89%

: gadolinium(III) nitrate hexahydrate

: 10095-06-4
mebicar

: C16H32Gd2N14O24*(x)H2O

Conditions

Conditions	Yield
In acetone	84%

: 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

Conditions	Yield
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

Conditions	Yield
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

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

Raw Materials

598-94-7

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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,