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| CAS No.: | 117827-79-9 |
|---|---|
| Name: | Zilpaterol |
| Molecular Structure: | |
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| 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 |
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- 1219080-61-1IMIDAZOLE-2-BORONIC 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 | Yield |
|---|---|
| With ammonium hydroxide In water at 20℃; for 1h; | 96% |
| With ammonium hydroxide In water at 20℃; Product distribution / selectivity; | 96% |
- 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 | 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 | 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 |
- 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 | 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
| 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
| 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
| 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
| 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
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 | 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