CAS No.113806-05-6,Olopatadine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	113806-05-6
Name:	Olopatadine
Article Data:	11

Formula:	C₂₁H₂₃NO₃
Molecular Weight:	337.419
Synonyms:	Dibenz[b,e]oxepin-2-aceticacid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (Z)-;11-[(Z)-3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-aceticacid;Opatanol;Pataday;Patanol;
Density:	1.221 g/cm³
Melting Point:	188-189.5°
Boiling Point:	523 °C at 760 mmHg
Flash Point:	270.1 °C
Appearance:	white or off-white crystalline powder
PSA:	49.77000
LogP:	3.58950

Synthetic route

: 951006-73-8
(Z)-11-(3-dimethylaminopropylidene)-6,11-dihydro-dibenz-[b,e]oxepine-2-acetic acid hydrobromide

: 113806-05-6
olopatadine

Conditions

Conditions	Yield
With sodium hydroxide In water at 5 - 25℃; for 20 - 21.0833h; pH=6.8 - 7.2; Product distribution / selectivity;	96.09%
In water at 20 - 25℃; for 16h; pH=6.8 - 7.2; Product distribution / selectivity; Alkaline conditions;	92.3%
Stage #1: (Z)-11-(3-dimethylaminopropylidene)-6,11-dihydro-dibenz-[b,e]oxepine-2-acetic acid hydrobromide With sodium hydroxide In water; toluene at 20 - 25℃; pH=> 12; Stage #2: With hydrogenchloride In water at 20 - 25℃; pH=6.8 - 7.2;	90%

: 113806-01-2
(Z)-11-<3-(dimethylamino)propylidene>-6,11-dihydrodibenzoxepin-2-acetic acid methyl ester

: 113806-05-6
olopatadine

Conditions

Conditions	Yield
Stage #1: (Z)-11-<3-(dimethylamino)propylidene>-6,11-dihydrodibenzoxepin-2-acetic acid methyl ester With methanol; sodium hydroxide; water at 20℃; for 5h; Stage #2: With hydrogenchloride In methanol; water Stage #3: In methanol; water	92%
With water; sodium hydroxide In methanol at 20℃; for 3h;	88%

: 55453-87-7
isoxepac

: 53929-74-1
N,N-dimethyl-3-bromopropylamine

: 113806-05-6
olopatadine

Conditions

Conditions	Yield
Stage #1: N,N-dimethyl-3-bromopropylamine With zinc dibromide In tetrahydrofuran at 10 - 20℃; for 0.166667h; Inert atmosphere; Stage #2: With naphthalene; lithium In tetrahydrofuran at 65 - 70℃; Inert atmosphere; Stage #3: isoxepac In tetrahydrofuran at 0 - 25℃; for 16.5h; Reagent/catalyst; Temperature;	81.2%

: 55453-87-7
isoxepac

: 27710-82-3
anhydrous 3-(dimethylamino)propyltriphenylphosphonium bromide hydrobromide

: 113806-05-6
olopatadine

Conditions

Conditions	Yield
Stage #1: anhydrous 3-(dimethylamino)propyltriphenylphosphonium bromide hydrobromide With sodium hydride In tetrahydrofuran; dimethyl sulfoxide; mineral oil at 20 - 45℃; Inert atmosphere; Large scale; Stage #2: isoxepac In tetrahydrofuran; dimethyl sulfoxide; mineral oil at 20℃; Solvent; Wittig Olefination; Large scale;	55.63%

: (Z)-11-<3-(dimethylamino)propylidene>-6,11-dihydrodibenzoxepin-2-acetic acid p-toluenesulfonate

: 113806-05-6
olopatadine

Conditions

Conditions	Yield
With sodium hydrogencarbonate	49%

: 1123338-92-0
11-[(Z)-3-(dimethylamino)-propylidene]-6,11-dihydrodibenzo[b,e]oxepin-2-acetamide p-toluensulfonate

: 113806-05-6
olopatadine

Conditions

Conditions	Yield
Stage #1: 11-[(Z)-3-(dimethylamino)-propylidene]-6,11-dihydrodibenzo[b,e]oxepin-2-acetamide p-toluensulfonate With sodium hydrogencarbonate In methanol; dichloromethane; water for 0.25h; Stage #2: With water; potassium hydroxide In methanol; dichloromethane at 70℃; for 8h; Stage #3: With hydrogenchloride In methanol; dichloromethane; water at 20℃; pH=11;	44.3%

Reaxys ID: 12504340: Reaxys ID: 12504340

: 113806-05-6
olopatadine

: 1253179-74-6
(Z)-11-[3-(dimethylamino)propylidene]-6,11-dihydro-dibenz[b,e]oxepin-2-acetic acid butyl ester

: 113806-05-6
olopatadine

Conditions

Conditions	Yield
Stage #1: (Z)-11-[3-(dimethylamino)propylidene]-6,11-dihydro-dibenz[b,e]oxepin-2-acetic acid butyl ester With potassium hydroxide In water at 5 - 70℃; for 4h; Stage #2: With sodium hydroxide In water; toluene at 20 - 25℃; Stage #3: With hydrogenchloride In water; acetone; toluene at 20 - 25℃; pH=2.5 - 3.0;

: 19070-16-7
3-(N,N-dimethylamino)propylmagnesium chloride

A: 113806-05-6
olopatadine

B: 113806-06-7
11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: toluene; tetrahydrofuran / 2.08 h / 5 - 18 °C 2: hydrogenchloride / toluene / 7 h / 90 °C View Scheme

: 11-hydroxy-11-(3-dimethylaminopropyl)-6,11-dihydrodibenz[b,e] oxepin-2-acetic acid

A: 113806-05-6
olopatadine

B: 113806-06-7
11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid

Conditions

Conditions	Yield
With hydrogenchloride In toluene at 90℃; for 7h;	A n/a B n/a

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Specification

The CAS register number of Dibenz[b,e]oxepin-2-aceticacid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (11Z)- is 113806-05-6. It also can be called as 11-((Z)-3-(Dimethyl-amino)propylidene)-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid and the IUPAC name about this chemical is 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid. The molecular formula about this chemical is C₂₁H₂₃NO₃and the molecular weight is 337.42. Classification code about this chemical are Analgesics, Analgesics, Non-Narcotic, Anti-Inflammatory Agents, Anti-allergic agents, Anti-inflammatory agents, non-steroidal, Antirheumatic Agents, Histamine Agents, Histamine Antagonists, Histamine H1 Antagonists, Non-Sedating, Histamine H1 antagonists, Neurotransmitter Agents, Peripheral Nervous System Agents and Sensory System Agents.

Physical properties about Dibenz[b,e]oxepin-2-aceticacid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (11Z)- are: (1)ACD/LogP: 3.14; (2)ACD/LogD (pH 5.5): 0.63; (3)ACD/LogD (pH 7.4): 0.64; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.71; (7)ACD/KOC (pH 7.4): 3.82; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 38.77Å²; (12)Index of Refraction: 1.64; (13)Molar Refractivity: 99.62 cm³; (14)Molar Volume: 276.2 cm³; (15)Polarizability: 39.49x10^-24cm³; (16)Surface Tension: 56 dyne/cm; (17)Enthalpy of Vaporization: 83.86 kJ/mol; (18)Boiling Point: 523 °C at 760 mmHg; (19)Vapour Pressure: 9.11E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)Cc2ccc1OCc3c(C(\c1c2)=C/CCN(C)C)cccc3
(2)InChI: InChI=1/C21H23NO3/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)/b18-8+
(3)InChIKey: JBIMVDZLSHOPLA-QGMBQPNBBL
(4)Std. InChI: InChI=1S/C21H23NO3/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)/b18-8+
(5)Std. InChIKey: JBIMVDZLSHOPLA-QGMBQPNBSA-N