CAS No.117827-79-9,Zilpaterol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	117827-79-9
Name:	Zilpaterol
Article Data:	4

Formula:	C₁₄H₁₉N₃O₂
Molecular Weight:	261.324
Synonyms:	(+-)-trans-4,5,6,7-Tetrahydro-7-hydroxy-6-(isopropylamino)imidazo(4,5,1-jk)(1)benzazepin-2(1H)-one;Zilpaterol [inn];
Density:	1.299 g/cm³
PSA:	70.05000
LogP:	1.52420

Synthetic route

: (6R,7R)-rel-4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]imidazo[4,5,1-jk][1]benzazepin-2(1H)-one hydrochloride

: 117827-79-9
(6R,7R)-rel-4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]imidazo[4,5,1-jk][1]benzazepin-2(1H)-one

Conditions

Conditions	Yield
With ammonium hydroxide In water at 20℃; for 1h;	96%
With ammonium hydroxide In water at 20℃; Product distribution / selectivity;	96%

: zilpaterol-acetic acid

: 117827-79-9
(6R,7R)-rel-4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]imidazo[4,5,1-jk][1]benzazepin-2(1H)-one

Conditions

Conditions	Yield
With sodium hydroxide In ethanol; water at 50 - 65℃; under 675.068 Torr; pH=10;

: 92260-82-7
4,5,6,7-tetrahydro-6-hydroxyimino-imidazo[4,5,1-jk]-[1]-benzazepine-2,7(1H,6H)-dione

: 117827-79-9
(6R,7R)-rel-4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]imidazo[4,5,1-jk][1]benzazepin-2(1H)-one

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: hydrogen / methanol; N,N-dimethyl-formamide / 20 - 60 °C / 750.08 - 3750.38 Torr 2: potassium carbonate / 50 °C 3: sodium tetrahydroborate; methanol / 2 h / 10 - 40 °C View Scheme

: C14H17N3O2

: 117827-79-9
(6R,7R)-rel-4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]imidazo[4,5,1-jk][1]benzazepin-2(1H)-one

Conditions

Conditions	Yield
With methanol; sodium tetrahydroborate at 10 - 40℃; for 2h;

: 501-53-1
benzyl chloroformate

: 117827-79-9
(6R,7R)-rel-4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]imidazo[4,5,1-jk][1]benzazepin-2(1H)-one

: (6R,7R)-rel-(1-methylethyl)-(4,5,6,7-tetrahydro-7-hydroxy-2-oxoimidazo[4,5,1-jk][1]benzazepin-6-yl)carbamic acid phenylmethyl ester

Conditions

Conditions	Yield
With sodium hydrogencarbonate In acetone; toluene at 10 - 20℃; for 30h; Inert atmosphere;	61%

: 2969-81-5
4-bromoethylbutanoate

: 117827-79-9
(6R,7R)-rel-4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]imidazo[4,5,1-jk][1]benzazepin-2(1H)-one

: 4-((6S,7S)-6-Hydroxy-7-isopropylamino-1-oxo-6,7,8,9-tetrahydro-2,9a-diaza-benzo[cd]azulen-2-yl)-butyric acid ethyl ester

Conditions

Conditions	Yield
With potassium carbonate In acetone Heating;

: 117827-79-9
(6R,7R)-rel-4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]imidazo[4,5,1-jk][1]benzazepin-2(1H)-one

: zilpaterol-butyric acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: K2CO3 / acetone / Heating 2: aq. KOH / ethanol / 1 h / Heating View Scheme

: 501-53-1
benzyl chloroformate

: 117827-79-9
(6R,7R)-rel-4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]imidazo[4,5,1-jk][1]benzazepin-2(1H)-one

: trans-(rac)-zilpaterol benzyl carbamate

Conditions

Conditions	Yield
With sodium hydrogencarbonate In acetone; toluene at 10 - 20℃; Inert atmosphere;

: 117827-79-9
(6R,7R)-rel-4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]imidazo[4,5,1-jk][1]benzazepin-2(1H)-one

A: (6R,7R)-4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]imidazo[4,5,1-jk][1]benzazepin-2(1H)-one

B: 1001395-75-0
(6S,7S)-4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]imidazo[4,5,1-jk][1]benzazepin-2(1H)-one

Conditions

Conditions	Yield
With CHIRACEL OD-H In ethanol; hexane at 35℃; for 0.25h; Purification / work up; Resolution of racemate;

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Specification

The CAS register number of Zilpaterol is 117827-79-9. The systematic name about this chemical is (6R,7R)-7-hydroxy-6-[(1-methylethyl)amino]-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1]benzazepin-2(1H)-one. The molecular formula about this chemical is C₁₄H₁₉N₃O₂ and the molecular weight is 261.32.

Physical properties about Zilpaterol are: (1)ACD/LogP: 0.10; (2)ACD/LogD (pH 5.5): -2.87; (3)ACD/LogD (pH 7.4): -1.55; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 36.02 Å²; (12)Index of Refraction: 1.639; (13)Molar Refractivity: 72.46 cm³; (14)Molar Volume: 201.1 cm³; (15)Polarizability: 28.72x10^-24cm³; (16)Surface Tension: 60.2 dyne/cm; (17)Density: 1.29 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3Nc1c2c(ccc1)[C@@H](O)[C@H](NC(C)C)CCN23
(2)InChI: InChI=1/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19)/t11-,13-/m1/s1
(3)InChIKey: ZSTCZWJCLIRCOJ-DGCLKSJQBS
(4)Std. InChI: InChI=1S/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19)/t11-,13-/m1/s1
(5)Std. InChIKey: ZSTCZWJCLIRCOJ-DGCLKSJQSA-N