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Demiditraz
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Name

Demiditraz

 EINECS N/A
CAS No. 944263-65-4 Density 1.053 g/cm3
PSA 28.68000 LogP 3.17830
Solubility N/A Melting Point N/A
Formula C13H16N2 Boiling Point 407.3 °C at 760 mmHg
Molecular Weight 200.283 Flash Point 212.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 944263-65-4 (Demiditraz) Hazard Symbols N/A
Synonyms

2-[(1S)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole;Demiditraz;PF 3814927;

Article Data 2

Demiditraz Synthetic route

944263-08-5

demiditraz racemate

944263-65-4

2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

Conditions
ConditionsYield
In ethanol Purification / work up;
944263-65-4

2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

74-88-4

methyl iodide

2-[(1S)-1-(2,3-Dimethylphenyl)ethyl]-1-methyl-1H-imidazole

Conditions
ConditionsYield
With caesium carbonate In acetone at 20℃; for 4h;
75-44-5

phosgene

944263-65-4

2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

C14H15ClN2O

Conditions
ConditionsYield
With pyridine In dichloromethane; toluene at 0℃; for 0.333333h;
944263-65-4

2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

503-38-8

trichloromethyl chloroformate

C15H15Cl3N2O2

Conditions
ConditionsYield
With pyridine In acetonitrile at 0 - 20℃; for 0.166667 - 0.5h; Product distribution / selectivity;
944263-65-4

2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

501-53-1

benzyl chloroformate

Benzyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole-1-carboxylate

Conditions
ConditionsYield
With triethylamine In dichloromethane at 0 - 20℃; for 3h;
944263-65-4

2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

460-37-7

1,1,1-trifluoro-3-iodopropane

2-[(1S)-1-(2,3-Dimethylphenyl)ethyl]-1-(3,3,3-trifluoropropyl)-1H-imidazole

Conditions
ConditionsYield
With caesium carbonate In acetonitrile at 100℃; for 0.75h; Microwave irradiation;
944263-65-4

2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

543-27-1

isobutyl chloroformate

Isobutyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole-1-carboxylate

Conditions
ConditionsYield
With triethylamine In dichloromethane at 20℃; for 18h;
944263-65-4

2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

1700-31-8

3-benzyloxybenzyl bromide

1-[3-(Benzyloxy)benzyl]-2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

Conditions
ConditionsYield
With caesium carbonate In 1-methyl-pyrrolidin-2-one at 20℃; for 48h;
944263-65-4

2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

18997-19-8

Chloromethyl pivalate

{2-[(1S)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazol-1-yl}methyl pivalate

Conditions
ConditionsYield
With caesium carbonate In acetone at 20℃; for 18h;

1-(4-(bromomethyl)phenyl)-1H-1,2,4-triazole

944263-65-4

2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

1-[4-({2-[(1S)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazol-1-yl}methyl)phenyl]-1H-1,2,4-triazole

Conditions
ConditionsYield
With caesium carbonate In 1-methyl-pyrrolidin-2-one at 20℃; for 18h;

Demiditraz Specification

The Demiditraz with its cas register number is 944263-65-4. It also can be called as 2-[(1S)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole and the Systematic name about this chemical is 2-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole.

Physical properties about Demiditraz are: (1)ACD/LogP:2.67; (2)ACD/LogD (pH 5.5):0.52; (3)ACD/LogD (pH 7.4):2.05; (4)ACD/BCF (pH 5.5):1; (5)ACD/BCF (pH 7.4):15.11; (6)ACD/KOC (pH 5.5):4.77; (7)ACD/KOC (pH 7.4):161.73; (8)#H bond acceptors:2; (9)#H bond donors:1; (10)#Freely Rotating Bonds:2; (11)Polar Surface Area:28.68 Å2; (12)Index of Refraction:1.569; (13)Molar Refractivity:62.37 cm3; (14)Molar Volume:190.1 cm3; (15)Polarizability:24.72x10-24cm3; (16)Surface Tension:42.5 dyne/cm; (17)Enthalpy of Vaporization:63.35 kJ/mol; (18)Vapour Pressure:1.8E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(c1cccc(C)c1C)c2nccn2
(2)InChI: InChI=1/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-14-7-8-15-13/h4-8,11H,1-3H3,(H,14,15)
(3)InChIKey: FXJRDUKXWHFPND-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-14-7-8-15-13/h4-8,11H,1-3H3,(H,14,15)
(5)Std. InChIKey: FXJRDUKXWHFPND-UHFFFAOYSA-N

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