CAS No.140462-76-6,Olopatadine hydrochloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	140462-76-6
Name:	Olopatadine hydrochloride
Article Data:	18
Cas Database

Formula:	C₂₁H₂₃NO₃·HCl
Molecular Weight:	373.879
Synonyms:	Dibenz[b,e]oxepin-2-aceticacid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, hydrochloride, (11Z)-(9CI);ALO4943A;Allelock;KW 4679;Dibenz[b,e]oxepin-2-aceticacid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, hydrochloride (1:1),(11Z)-;11-((Z)-3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin-2-acetic acid, hydrochloride;(Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid hydrochloride;
EINECS:	604-185-4
Density:	==
Melting Point:	242-245 °C
Boiling Point:	523 °C at 760 mmHg
Flash Point:	270.1 °C
Appearance:	White Solid
Hazard Symbols:	T,N
Risk Codes:	25-50
Safety:	45-61
PSA:	49.77000
LogP:	4.39150

Synthetic route

: 60548-16-5
(11-oxo-6,11-dihydro-dibenzo[b,e]oxepin-2-yl)-acetic acid benzyl ester

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

A: 949141-22-4
(E )-11-[ 3-(dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid hydrochloride

B: 140462-76-6
olopatadine hydrochloride

Conditions

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%

...Expand

: 113806-05-6
olopatadine

: 140462-76-6
olopatadine hydrochloride

Conditions

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;

: 55453-87-7
isoxepac

: N-(3-chloropropyl)-N,N-dimethylamine hydrochloride

: 140462-76-6
olopatadine hydrochloride

Conditions

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%

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

: 140462-76-6
olopatadine hydrochloride

Conditions

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%

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

: 140462-76-6
olopatadine hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride; acetic anhydride In toluene at 100℃; for 6h; Sealed tube;	79.5%

: 55453-87-7
isoxepac

: 18355-96-9
(3-dimethylaminopropyl)-triphenylphosphoniumbromide

: 140462-76-6
olopatadine hydrochloride

Conditions

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%

: 113806-03-4
(Z)-11-(3-dimethylaminopropylidene)-6,11-dihydrodibenz[b,e] oxepin-2-acetic acid ethyl ester

: 140462-76-6
olopatadine hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride; water In acetone for 10h; Product distribution / selectivity; Reflux;	50%

: 55453-87-7
isoxepac

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

: 140462-76-6
olopatadine hydrochloride

Conditions

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;

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

: 55453-87-7
isoxepac

: 140462-76-6
olopatadine hydrochloride

Conditions

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

: 55453-87-7
isoxepac

: 140462-76-6
olopatadine hydrochloride

Conditions

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

Raw Materials

109-54-6

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Specification

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.