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Mebicar

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Name

Mebicar

EINECS
CAS No. 10095-06-4 Density 1.237 g/cm3
Solubility Melting Point
Formula C8H14N4O2 Boiling Point 362.2 °C at 760 mmHg
Molecular Weight 198.22 Flash Point 171.9 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 10095-06-4 (Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione,tetrahydro-1,3,4,6-tetramethyl-) Hazard Symbols
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;

 

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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