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Cas Database |
| Name |
Atomoxetine hydrochloride |
EINECS | 200-659-6 |
| CAS No. | 82248-59-7 | Density | N/A |
| PSA | 21.26000 | LogP | 4.91750 |
| Solubility | N/A | Melting Point |
167-169oC |
| Formula | C17H22ClNO | Boiling Point | 389 °C at 760 mmHg |
| Molecular Weight | 291.821 | Flash Point | 164.1 °C |
| Transport Information | N/A | Appearance | solid |
| Safety | 22-24/25 | Risk Codes | 11-23/24/25-39/23/24/25 |
| Molecular Structure |
|
Hazard Symbols | F,T |
| Synonyms |
Benzenepropanamine,N-methyl-g-(2-methylphenoxy)-,hydrochloride, (R)-;Benzenepropanamine, N-methyl-g-(2-methylphenoxy)-, hydrochloride, (gR)- (9CI);(R)-(-)-N-Methyl-3-[(2-methylphenyl)oxy]-3-phenyl-1-aminopropane hydrochloride;(R)-(-)-Tomoxetine hydrochloride;(R)-N-Methyl-3-(2-methylphenoxy)-3-phenylpropylamine hydrochloride;(R)-Tomoxetine hydrochloride;Atomoxetine hydrochloride;LY 139603;Strattera;Tomoxetine hydrochloride;(3R)-N-Methyl-3-(2-methylphenoxy)-3-phenyl-1-propanamine hydrochloride (1:1);(3R)-N-méthyl-3-(2-méthylphénoxy)-3-phénylpropan-1-amine chlorhydrate;benzenepropanamine, N-methyl-γ-(2-methylphenoxy)-, (gammaR)-, hydrochloride;Atomoxetine HCL; |
Article Data | 28 |
Atomoxetine hydrochloride Synthetic route
- 105314-52-1, 105314-53-2, 63940-51-2, 83015-26-3
(R)-tomoxetine
- 82248-59-7
atomoxetine hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In diethyl ether | 99% |
| With hydrogenchloride In acetic acid butyl ester; water at 22 - 25℃; Product distribution / selectivity; | 99.8% |
| With hydrogenchloride In ethyl acetate at 12 - 18℃; Product distribution / selectivity; | 95% |
- 615-37-2
ortho-methylphenyl iodide
- 115290-81-8
(R)-N-methyl-3-phenyl-3-hydroxypropylamine
- 82248-59-7
atomoxetine hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: ortho-methylphenyl iodide; (R)-N-methyl-3-phenyl-3-hydroxypropylamine With potassium carbonate; copper(l) iodide In toluene at 148℃; for 21h; Ullmann type reaction; Heating / reflux; Stage #2: With hydrogenchloride In water pH=1 - 2; Stage #3: With sodium hydroxide In water pH=11 - 12; | 99% |
| Stage #1: ortho-methylphenyl iodide; (R)-N-methyl-3-phenyl-3-hydroxypropylamine With potassium carbonate; copper(l) iodide In toluene at 148℃; for 21h; Ullmann type reaction; Heating / reflux; Stage #2: With hydrogenchloride In water pH=1 - 2; Stage #3: With sodium hydroxide In water pH=11 - 12; | 94% |
| Stage #1: ortho-methylphenyl iodide; (R)-N-methyl-3-phenyl-3-hydroxypropylamine With potassium phosphate; copper(l) iodide In toluene for 24h; Ullmann type reaction; Heating / reflux; Stage #2: With hydrogenchloride In water pH=1 - 2; Stage #3: With sodium hydroxide In water pH=12 - 14; | 82% |
- 83113-55-7
(R)-tomoxetine (S)-(+)-mandelate
- 82248-59-7
atomoxetine hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: (R)-tomoxetine (S)-(+)-mandelate In ethyl acetate at 20℃; Heating / reflux; Stage #2: With hydrogenchloride In acetic acid butyl ester at 15 - 20℃; for 2h; Product distribution / selectivity; | 97% |
| Stage #1: (R)-tomoxetine (S)-(+)-mandelate With sodium hydroxide In water; ethyl acetate at 73 - 74℃; Heating / reflux; Stage #2: With hydrogenchloride In water; ethyl acetate at 18 - 20℃; Product distribution / selectivity; | 84% |
| Stage #1: (R)-tomoxetine (S)-(+)-mandelate In acetic acid butyl ester at 20℃; Heating / reflux; Stage #2: With hydrogenchloride In acetic acid butyl ester; water at 18 - 20℃; for 1h; Product distribution / selectivity; | 79.7% |
- 114446-47-8
-(-)-1-chloro-3-phenyl-3-(2-methylphenoxy)propane
- 74-89-5
methylamine
- 82248-59-7
atomoxetine hydrochloride
| Conditions | Yield |
|---|---|
| In ethanol; water at 130℃; for 3h; | 95% |
- 82248-59-7
atomoxetine hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: R-(-)-atomoxetine-S-(+)-mandelate With sodium hydroxide In water at 40 - 45℃; for 0.166667h; Large scale; Stage #2: With hydrogenchloride In water at 20℃; Large scale; | 95% |
- 82248-59-7
atomoxetine hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: C17H21NO*C8H8O3 With potassium carbonate In ethyl acetate pH=1 - 2; Stage #2: With hydrogenchloride In tert-butyl methyl ether pH=1 - Ca. 2; Solvent; | 92.2% |
- 134619-78-6
(-)-N-tert-butoxycarbonyl-N-methyl-3-phenyl-3-(2-methylphenoxy)propanamine
- 82248-59-7
atomoxetine hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In ethanol | 89% |
| With hydrogenchloride In ethanol Ambient temperature; | 88.7% |
- 872996-05-9
(S)-tomoxetine (S)-(+)-mandelate
- 82248-59-7
atomoxetine hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: (S)-tomoxetine (S)-(+)-mandelate With water; sodium hydroxide In tert-butyl methyl ether for 1h; Stage #2: With hydrogenchloride In tert-butyl methyl ether at 0 - 5℃; for 2h; pH=2 - 3; | 82.4% |
| Conditions | Yield |
|---|---|
| Stage #1: (R)-N-methyl-3-phenyl-3-hydroxypropylamine; C7H7X In ethyl acetate at 77℃; Stage #2: With hydrogenchloride In water; acetone pH=1 - 2; | 73% |
- 82248-59-7
atomoxetine hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: C17H21NO*C8H8O3 With potassium carbonate In ethyl acetate Stage #2: With hydrogenchloride In isopropyl alcohol | 72.6% |
Atomoxetine hydrochloride Specification
The Atomoxetine hydrochloride, with the CAS registry number 82248-59-7, has the systematic name of (3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine hydrochloride (1:1). And the molecular formula of this chemical is C17H22ClNO. What's more, it should be stored at 2-8°C. In addition, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes. And it is often used as norepinephrine reuptake inhibitor.
The physical properties of Atomoxetine hydrochloride are as following: (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.2; (4)ACD/LogD (pH 7.4): 0.71; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.19; (8)ACD/KOC (pH 7.4): 3.91; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 12.47 Å2; (13)Flash Point: 164.1 °C; (14)Enthalpy of Vaporization: 63.82 kJ/mol; (15)Boiling Point: 389 °C at 760 mmHg; (16)Vapour Pressure: 2.95E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O(c1ccccc1C)[C@@H](c2ccccc2)CCNC
(2)InChI: InChI=1/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1
(3)InChIKey: LUCXVPAZUDVVBT-UNTBIKODBW
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