CAS No.113775-47-6,DexmedetomidineHclC13H16N2.Hcl Suppliers

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Basic Information

Molecular Structure:
CAS No.:	113775-47-6
Name:	DexmedetomidineHclC13H16N2.Hcl
Article Data:	16

Formula:	C₁₃H₁₆N₂
Molecular Weight:	200.283
Synonyms:	1H-Imidazole,4-[(1S)-1-(2,3-dimethylphenyl)ethyl]- (9CI);1H-Imidazole,4-[1-(2,3-dimethylphenyl)ethyl]-, (S)-;(+)-Medetomidine;(S)-Medetomidine;MPV 1440;d-Medetomidine;
EINECS:	601-281-8
Density:	1.053 g/cm³
Melting Point:	146-149°C
Boiling Point:	381.9 °C at 760 mmHg
Flash Point:	191.3 °C
PSA:	28.68000
LogP:	3.17830

Synthetic route

: 86347-14-0
medetomidine

: 113775-47-6
dexmedetomidine

Conditions

Conditions	Yield
Stage #1: medetomidine With L-Lysine ethyl ester In ethanol at 75℃; for 3h; Stage #2: With sodium hydroxide In water at 100℃; Temperature; enantioselective reaction;	94.2%
Stage #1: medetomidine With sodium carbonate In dichloromethane at 20 - 25℃; for 0.25h; Stage #2: With L-Tartaric acid In ethanol; water at 10℃; for 1.5h; Reflux; Stage #3: With ammonium hydroxide In ethanol; water at 30 - 40℃; for 1h;	45.3%
Multi-step reaction with 2 steps 1: water; acetone / 0.5 h / 45 - 55 °C 2: water; ethanol; isopropyl alcohol / 0.2 h / 30 - 70 °C View Scheme

: 176721-03-2
4-<1-(2,3-dimethylphenyl)-1-hydroxyethyl>-1-(triphenylmethyl)imidazole

: 113775-47-6
dexmedetomidine

Conditions

Conditions	Yield
With triethylsilane; trifluoroacetic acid In dichloromethane at -10 - 20℃;	89%
With formic acid; palladium 10% on activated carbon; ammonium formate at 120℃; for 10h;	82.8%
With triethylsilane; hydrogen; trifluoroacetic acid; palladium on activated charcoal 1.) r.t., CH2Cl2, 2.) r.t., 1 bar, 2 h, H2O; Yield given. Multistep reaction;

: 288-32-4
1H-imidazole

: 1-(1-chloroethyl)-2,3-dimethylbenzene

: 113775-47-6
dexmedetomidine

Conditions

Conditions	Yield
With iron(III) chloride at 75℃; for 0.5h; Reagent/catalyst; Temperature;	84.8%

: (S)-4-(1-(2,3-dimethylphenyl)ethyl)-1-trityl-1H-imidazole

: 113775-47-6
dexmedetomidine

Conditions

Conditions	Yield
With hydrogenchloride In water; toluene at 80 - 84℃; for 4h;	78.6%

: C13H16N2*C6H10O4

: 113775-47-6
dexmedetomidine

Conditions

Conditions	Yield
In ethanol; water; isopropyl alcohol at 30 - 70℃; for 0.2h;	65%

: 576-23-8
2,3-dimethylbromobenzene

: 113775-47-6
dexmedetomidine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 1.) magnesium, iodine / 1.) THF, reflux, 1 h, 2.) r.t., THF, 1.5 h 2: 90 percent / MnO2 / dioxane / 5 h / Heating 3: 95 percent / tetrahydrofuran / 2 h / Ambient temperature 4: 1.) trifluoroacetic acid, triethylsilane, 2.) H2 / Pd/C / 1.) r.t., CH2Cl2, 2.) r.t., 1 bar, 2 h, H2O View Scheme
Multi-step reaction with 3 steps 1.1: magnesium; iodine / tetrahydrofuran / 1 h / 65 - 70 °C 1.2: 1 h / 0 - 40 °C 2.1: methylmagnesium bromide / tetrahydrofuran; 2-methyltetrahydrofuran / 2 h / 0 - 20 °C 3.1: formic acid; ammonium formate; palladium 10% on activated carbon / 10 h / 120 °C View Scheme
Multi-step reaction with 4 steps 1.1: ethylene dibromide; magnesium / tetrahydrofuran / 1 h / 40 - 65 °C 1.2: 2 h / -5 - 0 °C 1.3: 3 h / 30 °C 2.1: tetrahydrofuran / 2 h / 0.4 - 65 °C 3.1: toluene-4-sulfonic acid / toluene / 2 h / 0.11 °C / Dean-Stark 4.1: (R)-1-[(SP)-2-(diphenylphosphino)ferrocenyl]ethyl-di-tert-butylphosphine; bis(norbornadiene)rhodium(l)tetrafluoroborate; hydrogen / methanol / 5 h / 40 - 45 °C / 2250.23 - 7500.75 Torr View Scheme

: 176721-02-1
4-<(2,3-dimethylphenyl)carbonyl>-1-(triphenylmethyl)imidazole

: 113775-47-6
dexmedetomidine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 95 percent / tetrahydrofuran / 2 h / Ambient temperature 2: 1.) trifluoroacetic acid, triethylsilane, 2.) H2 / Pd/C / 1.) r.t., CH2Cl2, 2.) r.t., 1 bar, 2 h, H2O View Scheme

: 176721-01-0
4-<(2,3-dimethylphenyl)hydroxymethyl>-1-(triphenylmethyl)imidazole

: 113775-47-6
dexmedetomidine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 90 percent / MnO2 / dioxane / 5 h / Heating 2: 95 percent / tetrahydrofuran / 2 h / Ambient temperature 3: 1.) trifluoroacetic acid, triethylsilane, 2.) H2 / Pd/C / 1.) r.t., CH2Cl2, 2.) r.t., 1 bar, 2 h, H2O View Scheme

: 176721-04-3
(S)-dexmedetomidine-L-(+)-tartrate

: 113775-47-6
dexmedetomidine

Conditions

Conditions	Yield
With sodium hydrogencarbonate	12.16 g

: C4H6O5*C13H16N2

: 113775-47-6
dexmedetomidine

Conditions

Conditions	Yield
With sodium hydroxide In dichloromethane pH=> 12;	65 g

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Specification

The CAS registry number of 1H-Imidazole,5-[(1S)-1-(2,3-dimethylphenyl)ethyl]- is 113775-47-6. The IUPAC name is 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole. In addition, the molecular formula is C₁₃H₁₆N₂ and the molecular weight is 200.28. What's more, it belongs to the classes of Aromatics Compounds; Aromatics; Chiral Reagents; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. And it should be stored in a cool and dry place.

Physical properties about 1H-Imidazole,5-[(1S)-1-(2,3-dimethylphenyl)ethyl]- are: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.67; (4)ACD/LogD (pH 7.4): 2.96; (5)ACD/BCF (pH 5.5): 4.96; (6)ACD/BCF (pH 7.4): 98.09; (7)ACD/KOC (pH 5.5): 43.05; (8)ACD/KOC (pH 7.4): 851.05; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.82 Å²; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 62.37 cm³; (15)Molar Volume: 190.1 cm³; (16)Polarizability: 24.72 ×10^-24cm³; (17)Surface Tension: 42.5 dyne/cm; (18)Density: 1.053 g/cm³; (19)Flash Point: 191.3 °C; (20)Enthalpy of Vaporization: 60.55 kJ/mol; (21)Boiling Point: 381.9 °C at 760 mmHg; (22)Vapour Pressure: 1.08E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n1cc(nc1)[C@H](c2c(c(ccc2)C)C)C
(2)InChI: InChI=1/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1
(3)InChIKey: CUHVIMMYOGQXCV-NSHDSACABZ