(11-oxo-6,11-dihydro-dibenzo[b,e]oxepin-2-yl)-acetic acid benzyl ester
anhydrous 3-(dimethylamino)propyltriphenylphosphonium bromide hydrobromide
A
(E )-11-[ 3-(dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid hydrochloride
B
olopatadine hydrochloride
Conditions | Yield |
---|---|
Stage #1: anhydrous 3-(dimethylamino)propyltriphenylphosphonium bromide hydrobromide With sodium hydride In tetrahydrofuran for 3h; Wittig Reaction; Heating / reflux; Stage #2: (11-oxo-6,11-dihydro-dibenzo[b,e]oxepin-2-yl)-acetic acid benzyl ester In tetrahydrofuran at 0 - 30℃; for 3h; Stage #3: With hydrogenchloride; water In di-isopropyl ether pH=2; | A 0.5% B 99% |
olopatadine
olopatadine hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride In water; acetone at 5 - 25℃; for 2 - 15h; Product distribution / selectivity; | 95.6% |
With hydrogenchloride In water; acetone at 0 - 25℃; for 16 - 22h; Product distribution / selectivity; | 88.1% |
With hydrogenchloride In water; acetone at 20 - 60℃; Product distribution / selectivity; | 81.2% |
With hydrogenchloride In water | |
With hydrogenchloride In tetrahydrofuran; water at 15 - 20℃; for 0.75 - 0.833333h; pH=0 - 1; Heating / reflux; |
isoxepac
olopatadine hydrochloride
Conditions | Yield |
---|---|
Stage #1: N-(3-chloropropyl)-N,N-dimethylamine hydrochloride With potassium bromide for 1h; Inert atmosphere; Stage #2: With N,N,N,N,N,N-hexamethylphosphoric triamide In dimethyl sulfoxide for 2h; Reflux; Stage #3: isoxepac In dimethyl sulfoxide at 20℃; for 1h; Reagent/catalyst; Solvent; | 90.5% |
(Z)-11-<3-(dimethylamino)propylidene>-6,11-dihydrodibenzoxepin-2-acetic acid methyl ester
olopatadine hydrochloride
Conditions | Yield |
---|---|
Stage #1: (Z)-11-<3-(dimethylamino)propylidene>-6,11-dihydrodibenzoxepin-2-acetic acid methyl ester With water; sodium hydroxide In methanol for 2h; Reflux; Stage #2: With hydrogenchloride In water pH=2; | 88.4% |
Stage #1: (Z)-11-<3-(dimethylamino)propylidene>-6,11-dihydrodibenzoxepin-2-acetic acid methyl ester With sodium hydroxide In methanol; water at 20℃; for 3h; Stage #2: With hydrogenchloride In tetrahydrofuran; water for 0.0833333h; | 66% |
olopatadine hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride; acetic anhydride In toluene at 100℃; for 6h; Sealed tube; | 79.5% |
isoxepac
(3-dimethylaminopropyl)-triphenylphosphoniumbromide
olopatadine hydrochloride
Conditions | Yield |
---|---|
Stage #1: (3-dimethylaminopropyl)-triphenylphosphoniumbromide With sodium hydride In tetrahydrofuran at 20 - 22℃; for 1h; Stage #2: isoxepac With methanol In tetrahydrofuran at 0℃; for 2h; Reflux; | 60.6% |
(Z)-11-(3-dimethylaminopropylidene)-6,11-dihydrodibenz[b,e] oxepin-2-acetic acid ethyl ester
olopatadine hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride; water In acetone for 10h; Product distribution / selectivity; Reflux; | 50% |
isoxepac
anhydrous 3-(dimethylamino)propyltriphenylphosphonium bromide hydrobromide
olopatadine hydrochloride
Conditions | Yield |
---|---|
Stage #1: anhydrous 3-(dimethylamino)propyltriphenylphosphonium bromide hydrobromide With sodium hydride In tetrahydrofuran; mineral oil at 65℃; Inert atmosphere; Stage #2: isoxepac In tetrahydrofuran; mineral oil at 20℃; for 15h; Wittig Reaction; Stage #3: With hydrogenchloride In tetrahydrofuran; water; mineral oil pH=2.27; Product distribution / selectivity; | n/a |
Stage #1: anhydrous 3-(dimethylamino)propyltriphenylphosphonium bromide hydrobromide With n-butyllithium In tetrahydrofuran at 0 - 5℃; for 1h; Inert atmosphere; Stage #2: isoxepac In tetrahydrofuran at 0℃; Reflux; Stage #3: With hydrogenchloride; acetic acid In tetrahydrofuran; water at 25 - 30℃; for 0.25h; Product distribution / selectivity; |
3-(N,N-dimethylamino)propylmagnesium chloride
isoxepac
olopatadine hydrochloride
Conditions | Yield |
---|---|
Stage #1: 3-(N,N-dimethylamino)propylmagnesium chloride; isoxepac In tetrahydrofuran at 20℃; Grignard Reaction; Inert atmosphere; Stage #2: With ammonium chloride In tetrahydrofuran; water Stage #3: With hydrogenchloride In tetrahydrofuran; water at 20℃; for 17.75h; pH=~ 1; Reflux; | n/a |
isoxepac
olopatadine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1.1: thionyl chloride / dichloromethane / 5 h / Reflux 2.1: dichloromethane / 0 - 20 °C / pH 9.5 - 10 3.1: tetrahydrofuran / 1 h / 0 - 5 °C 3.2: 0 - 35 °C 3.3: 0 - 5 °C / pH 9 - 10 4.1: hydrogenchloride; water / 90 - 95 °C 4.2: 0.5 h / 10 - 15 °C / pH 6.8 - 7.2 5.1: hydrogenchloride / chlorobenzene / 5 h / 80 - 85 °C View Scheme | |
Multi-step reaction with 2 steps 1: toluene; tetrahydrofuran / 2.08 h / 5 - 18 °C 2: hydrogenchloride; acetic anhydride / toluene / 6 h / 100 °C / Sealed tube View Scheme |
olopatadine
olopatadine hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride In chlorobenzene at 80 - 85℃; for 5h; | |
With hydrogenchloride at 90℃; for 5h; |
olopatadine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: hydrogenchloride; water / 90 - 95 °C 1.2: 0.5 h / 10 - 15 °C / pH 6.8 - 7.2 2.1: hydrogenchloride / chlorobenzene / 5 h / 80 - 85 °C View Scheme |
2-(6,11-dihydro-11-oxodibenz[b,e]oxepin-2-yl)acetyl chloride
olopatadine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1.1: dichloromethane / 0 - 20 °C / pH 9.5 - 10 2.1: tetrahydrofuran / 1 h / 0 - 5 °C 2.2: 0 - 35 °C 2.3: 0 - 5 °C / pH 9 - 10 3.1: hydrogenchloride; water / 90 - 95 °C 3.2: 0.5 h / 10 - 15 °C / pH 6.8 - 7.2 4.1: hydrogenchloride / chlorobenzene / 5 h / 80 - 85 °C View Scheme |
olopatadine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: tetrahydrofuran / 1 h / 0 - 5 °C 1.2: 0 - 35 °C 1.3: 0 - 5 °C / pH 9 - 10 2.1: hydrogenchloride; water / 90 - 95 °C 2.2: 0.5 h / 10 - 15 °C / pH 6.8 - 7.2 3.1: hydrogenchloride / chlorobenzene / 5 h / 80 - 85 °C View Scheme |
4-hydroxyphenylacetate
olopatadine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: sodium methylate / N,N-dimethyl-formamide; methanol / 120 - 135 °C 1.2: 5 - 10 °C 2.1: acetic acid / 2.5 h / 70 - 75 °C 3.1: n-butyllithium / tetrahydrofuran / 1 h / 0 - 5 °C / Inert atmosphere 3.2: 0 °C / Reflux 3.3: 0.25 h / 25 - 30 °C View Scheme | |
Multi-step reaction with 3 steps 1.1: sodium methylate / N,N-dimethyl-formamide; methanol / 120 - 135 °C 1.2: 5 - 10 °C 2.1: acetic acid / 2.5 h / 70 - 75 °C 3.1: iodine; magnesium; ethylene dibromide / tetrahydrofuran / 1 h / Inert atmosphere; Reflux 3.2: 5 - 30 °C 3.3: 25 - 30 °C View Scheme |
Conditions | Yield |
---|---|
Stage #1: 3-(Dimethylamino)propyl chloride With iodine; magnesium; ethylene dibromide In tetrahydrofuran for 1h; Inert atmosphere; Reflux; Stage #2: isoxepac In tetrahydrofuran at 5 - 30℃; Stage #3: With hydrogenchloride; acetic acid In tetrahydrofuran; water at 25 - 30℃; Product distribution / selectivity; |
2-benzofuran-1(3H)-one
olopatadine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: sodium methylate / N,N-dimethyl-formamide; methanol / 120 - 135 °C 1.2: 5 - 10 °C 2.1: acetic acid / 2.5 h / 70 - 75 °C 3.1: n-butyllithium / tetrahydrofuran / 1 h / 0 - 5 °C / Inert atmosphere 3.2: 0 °C / Reflux 3.3: 0.25 h / 25 - 30 °C View Scheme | |
Multi-step reaction with 3 steps 1.1: sodium methylate / N,N-dimethyl-formamide; methanol / 120 - 135 °C 1.2: 5 - 10 °C 2.1: acetic acid / 2.5 h / 70 - 75 °C 3.1: iodine; magnesium; ethylene dibromide / tetrahydrofuran / 1 h / Inert atmosphere; Reflux 3.2: 5 - 30 °C 3.3: 25 - 30 °C View Scheme |
4-(2-carboxybenzyloxy) phenyl acetic acid
olopatadine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: acetic acid / 2.5 h / 70 - 75 °C 2.1: n-butyllithium / tetrahydrofuran / 1 h / 0 - 5 °C / Inert atmosphere 2.2: 0 °C / Reflux 2.3: 0.25 h / 25 - 30 °C View Scheme |
11-[3-(dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid hydrochloride
olopatadine hydrochloride
Conditions | Yield |
---|---|
Stage #1: 11-[3-(dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid hydrochloride With hydrogenchloride In water at 25 - 95℃; Stage #2: With acetic acid In water at 25 - 30℃; Purification / work up; |
3-(N,N-dimethylamino)propylmagnesium chloride
olopatadine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: toluene; tetrahydrofuran / 2.08 h / 5 - 18 °C 2: hydrogenchloride; acetic anhydride / toluene / 6 h / 100 °C / Sealed tube View Scheme |
C15H18O5
olopatadine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1.1: hydrogenchloride / methanol 2.1: potassium carbonate / N,N-dimethyl-formamide 3.1: piperidine; formic acid; palladium diacetate; tris-(o-tolyl)phosphine / N,N-dimethyl-formamide / 3 h / 92 °C / Inert atmosphere 4.1: pyridine / 5 - 20 °C 5.1: methanol; water / 3 h / Reflux 6.1: water; sodium hydroxide / methanol / 2 h / Reflux 6.2: pH 2 View Scheme | |
Multi-step reaction with 6 steps 1.1: hydrogenchloride / methanol 2.1: potassium carbonate / N,N-dimethyl-formamide 3.1: piperidine; formic acid; 1,3-bis-(diphenylphosphino)propane; palladium diacetate / acetonitrile / 60 °C 4.1: pyridine / 5 - 20 °C 5.1: methanol; water / 3 h / Reflux 6.1: water; sodium hydroxide / methanol / 2 h / Reflux 6.2: pH 2 View Scheme | |
Multi-step reaction with 6 steps 1.1: hydrogenchloride; water / methanol 2.1: potassium carbonate / N,N-dimethyl-formamide 3.1: piperidine; formic acid; palladium diacetate; tris-(o-tolyl)phosphine / N,N-dimethyl-formamide / 3 h / 92 °C / Inert atmosphere 4.1: pyridine / 5 - 20 °C 5.1: methanol; water / 3 h / Reflux 6.1: water; sodium hydroxide / methanol / 2 h / Reflux 6.2: pH 2 View Scheme | |
Multi-step reaction with 6 steps 1.1: hydrogenchloride; water / methanol 2.1: potassium carbonate / N,N-dimethyl-formamide 3.1: piperidine; formic acid; 1,3-bis-(diphenylphosphino)propane; palladium diacetate / acetonitrile / 60 °C 4.1: pyridine / 5 - 20 °C 5.1: methanol; water / 3 h / Reflux 6.1: water; sodium hydroxide / methanol / 2 h / Reflux 6.2: pH 2 View Scheme |
C15H16O5
olopatadine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1.1: potassium carbonate / methanol 2.1: potassium carbonate / N,N-dimethyl-formamide 3.1: piperidine; formic acid; palladium diacetate; tris-(o-tolyl)phosphine / N,N-dimethyl-formamide / 3 h / 92 °C / Inert atmosphere 4.1: pyridine / 5 - 20 °C 5.1: methanol; water / 3 h / Reflux 6.1: water; sodium hydroxide / methanol / 2 h / Reflux 6.2: pH 2 View Scheme | |
Multi-step reaction with 6 steps 1.1: potassium carbonate / methanol 2.1: potassium carbonate / N,N-dimethyl-formamide 3.1: piperidine; formic acid; 1,3-bis-(diphenylphosphino)propane; palladium diacetate / acetonitrile / 60 °C 4.1: pyridine / 5 - 20 °C 5.1: methanol; water / 3 h / Reflux 6.1: water; sodium hydroxide / methanol / 2 h / Reflux 6.2: pH 2 View Scheme | |
Multi-step reaction with 6 steps 1.1: Alkaline conditions; Enzymatic reaction 2.1: potassium carbonate / N,N-dimethyl-formamide 3.1: piperidine; formic acid; palladium diacetate; tris-(o-tolyl)phosphine / N,N-dimethyl-formamide / 3 h / 92 °C / Inert atmosphere 4.1: pyridine / 5 - 20 °C 5.1: methanol; water / 3 h / Reflux 6.1: water; sodium hydroxide / methanol / 2 h / Reflux 6.2: pH 2 View Scheme | |
Multi-step reaction with 6 steps 1.1: Alkaline conditions; Enzymatic reaction 2.1: potassium carbonate / N,N-dimethyl-formamide 3.1: piperidine; formic acid; 1,3-bis-(diphenylphosphino)propane; palladium diacetate / acetonitrile / 60 °C 4.1: pyridine / 5 - 20 °C 5.1: methanol; water / 3 h / Reflux 6.1: water; sodium hydroxide / methanol / 2 h / Reflux 6.2: pH 2 View Scheme |
C13H14O4
olopatadine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1.1: potassium carbonate / N,N-dimethyl-formamide 2.1: piperidine; formic acid; palladium diacetate; tris-(o-tolyl)phosphine / N,N-dimethyl-formamide / 3 h / 92 °C / Inert atmosphere 3.1: pyridine / 5 - 20 °C 4.1: methanol; water / 3 h / Reflux 5.1: water; sodium hydroxide / methanol / 2 h / Reflux 5.2: pH 2 View Scheme | |
Multi-step reaction with 5 steps 1.1: potassium carbonate / N,N-dimethyl-formamide 2.1: piperidine; formic acid; 1,3-bis-(diphenylphosphino)propane; palladium diacetate / acetonitrile / 60 °C 3.1: pyridine / 5 - 20 °C 4.1: methanol; water / 3 h / Reflux 5.1: water; sodium hydroxide / methanol / 2 h / Reflux 5.2: pH 2 View Scheme |
methyl 2-{4-[(2-bromobenzyl)oxy]-3-(4-hydroxybut-1-yn-1-yl)phenyl}acetate
olopatadine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1.1: piperidine; formic acid; 1,3-bis-(diphenylphosphino)propane; palladium diacetate / acetonitrile / 60 °C 2.1: pyridine / 5 - 20 °C 3.1: methanol; water / 3 h / Reflux 4.1: water; sodium hydroxide / methanol / 2 h / Reflux 4.2: pH 2 View Scheme | |
Multi-step reaction with 4 steps 1.1: piperidine; formic acid; palladium diacetate; tris-(o-tolyl)phosphine / N,N-dimethyl-formamide / 3 h / 92 °C / Inert atmosphere 2.1: pyridine / 5 - 20 °C 3.1: methanol; water / 3 h / Reflux 4.1: water; sodium hydroxide / methanol / 2 h / Reflux 4.2: pH 2 View Scheme |
methyl 2-{4-[(2-bromobenzyl)oxy]phenyl}acetate
olopatadine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1.1: iodine; silver sulfate / methanol / 2 h / 18 °C 2.1: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; triethylamine / N,N-dimethyl-formamide / 5 h / 25 °C / Inert atmosphere 3.1: piperidine; formic acid; palladium diacetate; tris-(o-tolyl)phosphine / N,N-dimethyl-formamide / 3 h / 92 °C / Inert atmosphere 4.1: pyridine / 5 - 20 °C 5.1: methanol; water / 3 h / Reflux 6.1: water; sodium hydroxide / methanol / 2 h / Reflux 6.2: pH 2 View Scheme | |
Multi-step reaction with 6 steps 1.1: iodine; silver sulfate / methanol / 2 h / 18 °C 2.1: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; triethylamine / N,N-dimethyl-formamide / 5 h / 25 °C / Inert atmosphere 3.1: piperidine; formic acid; 1,3-bis-(diphenylphosphino)propane; palladium diacetate / acetonitrile / 60 °C 4.1: pyridine / 5 - 20 °C 5.1: methanol; water / 3 h / Reflux 6.1: water; sodium hydroxide / methanol / 2 h / Reflux 6.2: pH 2 View Scheme |
methyl 2-{4-[(2-bromobenzyl)oxy]-3-iodophenyl}acetate
olopatadine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1.1: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; triethylamine / N,N-dimethyl-formamide / 5 h / 25 °C / Inert atmosphere 2.1: piperidine; formic acid; 1,3-bis-(diphenylphosphino)propane; palladium diacetate / acetonitrile / 60 °C 3.1: pyridine / 5 - 20 °C 4.1: methanol; water / 3 h / Reflux 5.1: water; sodium hydroxide / methanol / 2 h / Reflux 5.2: pH 2 View Scheme | |
Multi-step reaction with 5 steps 1.1: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; triethylamine / N,N-dimethyl-formamide / 5 h / 25 °C / Inert atmosphere 2.1: piperidine; formic acid; palladium diacetate; tris-(o-tolyl)phosphine / N,N-dimethyl-formamide / 3 h / 92 °C / Inert atmosphere 3.1: pyridine / 5 - 20 °C 4.1: methanol; water / 3 h / Reflux 5.1: water; sodium hydroxide / methanol / 2 h / Reflux 5.2: pH 2 View Scheme |
(Z)-methyl 2-[11-(3-hydroxypropylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl]acetate
olopatadine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: pyridine / 5 - 20 °C 2.1: methanol; water / 3 h / Reflux 3.1: water; sodium hydroxide / methanol / 2 h / Reflux 3.2: pH 2 View Scheme |
olopatadine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: methanol; water / 3 h / Reflux 2.1: water; sodium hydroxide / methanol / 2 h / Reflux 2.2: pH 2 View Scheme |
Methyl 4-hydroxyphenylacetate
olopatadine hydrochloride
Conditions | Yield |
---|---|
Multi-step reaction with 7 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 4 h / 25 °C 2.1: iodine; silver sulfate / methanol / 2 h / 18 °C 3.1: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; triethylamine / N,N-dimethyl-formamide / 5 h / 25 °C / Inert atmosphere 4.1: piperidine; formic acid; palladium diacetate; tris-(o-tolyl)phosphine / N,N-dimethyl-formamide / 3 h / 92 °C / Inert atmosphere 5.1: pyridine / 5 - 20 °C 6.1: methanol; water / 3 h / Reflux 7.1: water; sodium hydroxide / methanol / 2 h / Reflux 7.2: pH 2 View Scheme | |
Multi-step reaction with 7 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 4 h / 25 °C 2.1: iodine; silver sulfate / methanol / 2 h / 18 °C 3.1: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; triethylamine / N,N-dimethyl-formamide / 5 h / 25 °C / Inert atmosphere 4.1: piperidine; formic acid; 1,3-bis-(diphenylphosphino)propane; palladium diacetate / acetonitrile / 60 °C 5.1: pyridine / 5 - 20 °C 6.1: methanol; water / 3 h / Reflux 7.1: water; sodium hydroxide / methanol / 2 h / Reflux 7.2: pH 2 View Scheme | |
Multi-step reaction with 9 steps 1.1: bromine; acetic acid 2.1: potassium carbonate / N,N-dimethyl-formamide 3.1: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; triethylamine / N,N-dimethyl-formamide 4.1: hydrogenchloride / methanol 5.1: potassium carbonate / N,N-dimethyl-formamide 6.1: piperidine; formic acid; 1,3-bis-(diphenylphosphino)propane; palladium diacetate / acetonitrile / 60 °C 7.1: pyridine / 5 - 20 °C 8.1: methanol; water / 3 h / Reflux 9.1: water; sodium hydroxide / methanol / 2 h / Reflux 9.2: pH 2 View Scheme |
diethyl-(2-[4]piperidyl-ethyl)-amine
olopatadine hydrochloride
1-[4-(2-diethylamino-ethyl)-piperidin-1-yl]-2-{11-[3-dimethylamino-prop-(Z)-ylidene]-6, 11-dihydro-dibenz[b,e]oxepin-2-yl}-ethanone
Conditions | Yield |
---|---|
Stage #1: diethyl-(2-[4]piperidyl-ethyl)-amine; olopatadine hydrochloride With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In tetrahydrofuran at 23℃; for 16h; Stage #2: With sodium hydrogencarbonate In tetrahydrofuran; water | 99% |
methanol
olopatadine hydrochloride
(Z)-11-<3-(dimethylamino)propylidene>-6,11-dihydrodibenzoxepin-2-acetic acid methyl ester
Conditions | Yield |
---|---|
Stage #1: methanol; olopatadine hydrochloride With acetyl chloride In methanol at 23℃; for 2h; Stage #2: With sodium hydrogencarbonate In methanol; water | 94% |
1. Introduction of Olopatadine hydrochloride
Olopatadine hydrochloride is one kind of white solid or white powder. The IUPAC Name of this chemical is 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid hydrochloride. Besides, Olopatadine hydrochloride belongs to the product categories of Pharmaceutical material and intermeidates; APIs; Olopatadine; Amines; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. In addition, the Classification Code of Olopatadine hydrochloride is Anti-allergic. What's more, Olopatadine hydrochloride can soluble in water. Its systematic name is {(11Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenzo[b,e]oxepin-2-yl}acetic acid hydrochloride (1:1).
2. Properties of Olopatadine hydrochloride
Physical properties about Olopatadine hydrochloride are:
(1)ACD/LogP: 3.143; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.63; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 3.71; (8)ACD/KOC (pH 7.4): 3.82; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.77 Å2; (13)Flash Point: 270.1 °C; (14)Enthalpy of Vaporization: 83.86 kJ/mol; (15)Boiling Point: 523 °C at 760 mmHg; (16)Vapour Pressure: 9.11E-12 mmHg at 25°C.
3. Structure Descriptors of Olopatadine hydrochloride
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(O)Cc2ccc1OCc3c(C(\c1c2)=C\CCN(C)C)cccc3
(2)Std. InChI: InChI=1S/C21H23NO3.ClH/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24;/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24);1H/b18-8-;
(3)Std. InChIKey: HVRLZEKDTUEKQH-NOILCQHBSA-N
(4)Canonical SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O.Cl
(5)Isomeric SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O.Cl
4. Uses of Olopatadine hydrochloride
This chemical is a dual acting histamine H1-receptor antagonist and mast cell stabilizer. It is used to treat itching associated with allergic conjunctivitis (eye allergies). It can be used as an antiallergic or antihistaminic. Olopatadine hydrochloride is an antihistimine but is usually prescribed as a nasal spray or an eyedrop.
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