CAS No.117976-89-3,Rabeprazole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	117976-89-3
Name:	Rabeprazole
Article Data:	43

Formula:	C₁₈H₂₁N₃O₃S
Molecular Weight:	359.449
Synonyms:	2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole;1H-benzimidazole, 2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-;2-({[4-(3-Methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole;Pariprazole;(RS)-2-([4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl)-1H-benzo[d]imidazole;
EINECS:	601-501-2
Density:	1.33 g/cm³
Melting Point:	202-204°C
Boiling Point:	603.9 °C at 760 mmHg
Flash Point:	319.1 °C
Solubility:	Soluble	white to yellowish crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/38
Safety:	26-37/39
PSA:	96.31000
LogP:	3.85510

Synthetic route

: 1080503-70-3
2,3-dimethyl-4-(3-methoxy-propoxy)pyridine

: 1080503-68-9
(-)-menthyl 2-benzimidazolylsulphinate

: 117976-89-3
rabeprazole

Conditions

Conditions	Yield
Stage #1: 2,3-dimethyl-4-(3-methoxy-propoxy)pyridine With n-butyllithium In tetrahydrofuran at -90 - -80℃; Stage #2: (-)-menthyl 2-benzimidazolylsulphinate In tetrahydrofuran at -80 - -20℃;	90%

: 117977-21-6
rabeprazole sulfide

: 117976-89-3
rabeprazole

Conditions

Conditions	Yield
With sodium hydroxide; dihydrogen peroxide; sodium tungstate In methanol; water at 20℃; for 0.666667h; Product distribution / selectivity;	88%
With dihydrogen peroxide; sodium carbonate; sodium tungstate In methanol; water at 20℃; for 0.666667h; Product distribution / selectivity;	86.8%
With sodium hypochlorite; sodium hydroxide In water; acetonitrile Flow reactor;	85.1%

: 117977-21-6
rabeprazole sulfide

A: 117976-89-3
rabeprazole

B: 117976-47-3
LY 307640 sulfone

Conditions

Conditions	Yield
With sodium hydroxide; N-chloro-succinimide; water In acetonitrile at 0 - 5℃; for 2h; Product distribution / selectivity;	A 75% B 0.1%
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 20℃; for 1h; Product distribution / selectivity;	A 57% B 0.5%
With sodium hypochlorite; water In dichloromethane at 0 - 5℃; for 3 - 6h; Product distribution / selectivity;	A 52% B 0.5%

: 2-[4-(3-methoxypropoxy)-3-methyl-1-oxypyridin-2-yl-methylsulfinyl]-1H-benzimidazole sodium salt

: 117976-89-3
rabeprazole

Conditions

Conditions	Yield
With methanesulfonyl chloride; N-ethyl-N,N-diisopropylamine In acetonitrile at -10℃; for 6h; Product distribution / selectivity;	70%
With methanesulfonyl chloride; N-ethyl-N,N-diisopropylamine In acetonitrile at -10℃; for 6h; Product distribution / selectivity;	70%
With methanesulfonyl chloride; triethylamine In dichloromethane at -10℃; Product distribution / selectivity;
Stage #1: 2-[4-(3-methoxypropoxy)-3-methyl-1-oxypyridin-2-yl-methylsulfinyl]-1H-benzimidazole sodium salt With methanesulfonyl chloride; triethylamine In dichloromethane at -10℃; Stage #2: With water In dichloromethane Product distribution / selectivity;

: 37699-43-7
2,3-dimethyl-4-nitropyridine N-oxide

: 1589-49-7
methoxypropanol

: 134469-07-1
Benzimidazol-2-thiol

A: 2-[(RS)-[(4-chloro-3-methylpyridin-2-yl)methyl]sulfinyl]-1H-benzimidazole

B: 924663-38-7
2-[[(RS)-(1H-benzimidazol-2-yl)sulfinyl]methyl]-4-(3-methoxypropoxy)-3-methylpyridine 1-oxide

C: 102804-77-3
2-[(RS)-[(4-methoxy-3-methylpyridin-2-yl)methyl]sulfinyl]-1H-benzimidazole

D: 117976-89-3
rabeprazole

Conditions

Conditions	Yield
Multistep reaction. Further byproducts given;

...Expand

: 924663-40-1
2-[[(4-(3-methoxypropoxy)-3-methyl-pyridin-2-yl-1-oxide)methyl]sulfanyl]-1H-benzoimidazole

: 117976-89-3
rabeprazole

Conditions

Conditions	Yield
With lithium carbonate; ruthenium trichloride; sodium vanadate In acetonitrile for 2h; Heating / reflux;	5 %Chromat.
With sodium vanadate; lithium carbonate; ruthenium trichloride In acetonitrile for 2h; Heating / reflux;

: 408332-88-7
Diethyl tartrate

: 117977-21-6
rabeprazole sulfide

: 117976-89-3
rabeprazole

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine; isopropylbenzene hydroperoxide; titanium(IV) isopropylate In water; toluene	1.1 g (49%)

: 13811-71-7
diethyl (2S,3S)-tartrate

: 117977-21-6
rabeprazole sulfide

: 117976-89-3
rabeprazole

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine; isopropylbenzene hydroperoxide; titanium(IV) isopropylate In water; toluene	1.36 g (60%)

: 937-14-4
3-chloro-benzenecarboperoxoic acid

: 117977-21-6
rabeprazole sulfide

: 117976-89-3
rabeprazole

Conditions

Conditions	Yield
Stage #1: 3-chloro-benzenecarboperoxoic acid; rabeprazole sulfide In sodium hydroxide; diethyl ether; dichloromethane at -10℃; for 1.08333h; Stage #2: With triethylamine In diethyl ether; dichloromethane at 0 - 20℃;

: 924663-38-7
2-[[(RS)-(1H-benzimidazol-2-yl)sulfinyl]methyl]-4-(3-methoxypropoxy)-3-methylpyridine 1-oxide

: 117976-89-3
rabeprazole

Conditions

Conditions	Yield
Stage #1: 2-[[(RS)-(1H-benzimidazol-2-yl)sulfinyl]methyl]-4-(3-methoxypropoxy)-3-methylpyridine 1-oxide With methanol; sodium methylate; ruthenium trichloride; N,N,N,N,-tetramethylethylenediamine at 50℃; for 10h; Stage #2: With acetic acid; sodium sulfite In water pH=6 - 7; Product distribution / selectivity;

Raw Materials

937-14-4

Downstream Products

Total:129 Page 1 of 4 1 2 3 4 Next>>

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Specification

The Rabeprazole, with the CAS registry number 117976-89-3, has the systematic name of 2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole. Its classification code are: Anti-Ulcer Agents; Enzyme Inhibitors; Gastrointestinal Agents. The molecular formula of this chemical is C₁₈H₂₁N₃O₃S.

The physical properties of Rabeprazole are as following: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 1.82; (5)ACD/BCF (pH 5.5): 13.1; (6)ACD/BCF (pH 7.4): 14.29; (7)ACD/KOC (pH 5.5): 213.27; (8)ACD/KOC (pH 7.4): 232.59; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 85.45 Å²; (13)Index of Refraction: 1.654; (14)Molar Refractivity: 98.66 cm³; (15)Molar Volume: 268.9 cm³; (16)Polarizability: 39.11×10^-24cm³; (17)Surface Tension: 72.6 dyne/cm; (18)Density: 1.33 g/cm³; (19)Flash Point: 319.1 °C; (20)Enthalpy of Vaporization: 89.82 kJ/mol; (21)Boiling Point: 603.9 °C at 760 mmHg; (22)Vapour Pressure: 1.54E-14 mmHg at 25°C.

Preparation of Rabeprazole: Dissolve 2-[[[3-methyl-4-(3-methoxy-propoxy)-2-pyridyl]methyl]thio]-1H-benzimidazole in the methylene dichloride, and add m-chloroperoxybenzoic acid of dichloromethane. Then deal it with sodium hydroxide, methylene chloride, ammonia and acetone, the aim product is obtained.

Uses of Rabeprazole: It is a proton pump antagonist, and inhibits urease. It is used for the short-term treatment in healing and symptomatic relief of duodenal ulcers and erosive or ulcerative gastroesophageal reflux disease (GERD). It is used for maintaining healing and reducing relapse rates of heartburn symptoms in patients with GERD; It is also used in the treatment of daytime and nighttime heartburn and other symptoms associated with GERD; In addition, it is used for long-term treatment of pathological hypersecretory conditions as well.

You should be cautious while dealing with this chemical. It irritates eyes and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(c2nc1ccccc1n2)Cc3nccc(OCCCOC)c3C
(2)InChI: InChI=1/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)
(3)InChIKey: YREYEVIYCVEVJK-UHFFFAOYAY