- Pantoprazole
- Pantoprazole sodium
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Cas Database |
| Name |
Pantoprazole |
EINECS | 600-331-6 |
| CAS No. | 102625-70-7 | Density | 1.51 g/cm3 |
| PSA | 105.54000 | LogP | 3.75000 |
| Solubility | N/A | Melting Point |
139-140oC, decomposes |
| Formula | C16H15F2N3O4S | Boiling Point | 586.9 °C at 760 mmHg |
| Molecular Weight | 383.376 | Flash Point | 308.7 °C |
| Transport Information | N/A | Appearance | almost white solid |
| Safety | 22-26-36/37/39-45 | Risk Codes | 20/21/22-37/38-41-48 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
1H-Benzimidazole,5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]- (9CI);2-[[(3,4-Dimethoxypyridin-2-yl)methyl]sulfinyl]-5-difluoromethoxy-1H-benzimidazole;5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole;5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole;BY 1023;Pantozol;SKF 96022; |
Article Data | 39 |
Pantoprazole Synthetic route
- 102625-64-9
pantoprazole sulfide
- 102625-70-7
5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole
| Conditions | Yield |
|---|---|
| With sodium hydroxide; N-chlorophthalimide In DMF (N,N-dimethyl-formamide); water; acetonitrile at -10 - 20℃; for 1.75h; | 98% |
| With peracetic acid; LACTIC ACID In methanol; dichloromethane at -25 - -20℃; for 1h; Reagent/catalyst; | 95% |
| Stage #1: pantoprazole sulfide With triethylamine In acetonitrile at 0℃; for 0.166667h; pH=8-9; Stage #2: With dihydrogen peroxide In acetonitrile for 10h; Solvent; Temperature; Reagent/catalyst; | 94.3% |
- 409098-86-8
5-(difluoromethoxy)-2-[[(4-chloro-3-methoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole
- 124-41-4
sodium methylate
- 102625-70-7
5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole
| Conditions | Yield |
|---|---|
| In methanol for 50h; Product distribution / selectivity; Heating / reflux; | 78% |
| In tetrahydrofuran; methanol for 3 - 4h; Product distribution / selectivity; Heating / reflux; | 75% |
| In methanol; acetonitrile for 3 - 4h; Product distribution / selectivity; Heating / reflux; | 75% |
| Product distribution / selectivity; | 51% |
- 102625-64-9
pantoprazole sulfide
A
- 102625-70-7
5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole
| Conditions | Yield |
|---|---|
| With sodium hydroxide; sodium hypochlorite In water; ethyl acetate at -10 - 20℃; for 1.83333 - 3.25h; | A 71% B n/a |
- 953787-51-4
5-(difluoromethoxy)-2-[[(3,4-dimethoxypyridin-2-yl-1-oxide)methyl]sulfanyl]-1H-benzoimidazole
- 102625-70-7
5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole
| Conditions | Yield |
|---|---|
| With trisodium Edetate; ruthenium trichloride In tetrahydrofuran; 1,4-dioxane; water at 80℃; for 1h; | |
| With edetate trisodium; ruthenium trichloride In tetrahydrofuran; 1,4-dioxane; water at 80℃; for 1h; Heating / reflux; |
- 15931-25-6
3-methoxy-2-methyl-4-nitropyridine 1-oxide
- 102625-70-7
5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: 88 percent / NaOMe / 16 h / 40 °C 2: 2 h / 90 °C 3: 2 N aq. NaOH / 2 h / 80 °C 4: 93 percent / SOCl2 / CH2Cl2 / 2 h / 0 - 5 °C 5: 2 N aq. NaOH / ethanol / 2 h / 50 °C 6: 85 percent / m-chloroperbenzoic acid / CH2Cl2 / 0.5 h / -30 °C View Scheme |
- 76015-11-7
2-methyl-3-methoxy-4(1H)-pyridinone
- 102625-70-7
5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 8 steps 1: 96 percent / POCl3 / 18 h / 90 °C 2: 90 percent / 30percent aq. H2O2, AcOH / 24 h / 90 °C 3: 91 percent / NaOMe / 18 h 4: 2 h / 90 °C 5: 2 N aq. NaOH / 2 h / 80 °C 6: 93 percent / SOCl2 / CH2Cl2 / 2 h / 0 - 5 °C 7: 2 N aq. NaOH / ethanol / 2 h / 50 °C 8: 85 percent / m-chloroperbenzoic acid / CH2Cl2 / 0.5 h / -30 °C View Scheme |
- 35392-65-5
3-methoxy-2-methylpyridine 1-oxide
- 102625-70-7
5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1: 58 percent / 98percent HNO3 / acetic acid / 33 h / 80 °C 2: 88 percent / NaOMe / 16 h / 40 °C 3: 2 h / 90 °C 4: 2 N aq. NaOH / 2 h / 80 °C 5: 93 percent / SOCl2 / CH2Cl2 / 2 h / 0 - 5 °C 6: 2 N aq. NaOH / ethanol / 2 h / 50 °C 7: 85 percent / m-chloroperbenzoic acid / CH2Cl2 / 0.5 h / -30 °C View Scheme |
- 107512-34-5
4-Chloro-3-methoxy-2-methyl-pyridine
- 102625-70-7
5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1: 90 percent / 30percent aq. H2O2, AcOH / 24 h / 90 °C 2: 91 percent / NaOMe / 18 h 3: 2 h / 90 °C 4: 2 N aq. NaOH / 2 h / 80 °C 5: 93 percent / SOCl2 / CH2Cl2 / 2 h / 0 - 5 °C 6: 2 N aq. NaOH / ethanol / 2 h / 50 °C 7: 85 percent / m-chloroperbenzoic acid / CH2Cl2 / 0.5 h / -30 °C View Scheme |
- 122307-41-9
4-chloro-3-methoxy-2-methylpyridine N-oxide
- 102625-70-7
5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: 91 percent / NaOMe / 18 h 2: 2 h / 90 °C 3: 2 N aq. NaOH / 2 h / 80 °C 4: 93 percent / SOCl2 / CH2Cl2 / 2 h / 0 - 5 °C 5: 2 N aq. NaOH / ethanol / 2 h / 50 °C 6: 85 percent / m-chloroperbenzoic acid / CH2Cl2 / 0.5 h / -30 °C View Scheme |
- 72830-08-1
2-hydroxymethyl-3,4-dimethoxypyridine
- 102625-70-7
5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 93 percent / SOCl2 / CH2Cl2 / 2 h / 0 - 5 °C 2: 2 N aq. NaOH / ethanol / 2 h / 50 °C 3: 85 percent / m-chloroperbenzoic acid / CH2Cl2 / 0.5 h / -30 °C View Scheme |
Pantoprazole Specification
The IUPAC name of 1H-Benzimidazole,6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]- is 6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole. With the CAS registry number 102625-70-7, it is also named as Pantoprazole. The product's categories are Active Pharmaceutical Ingredients; APIs; Pantoprazole. It is almost white solid.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 11.13; (6)ACD/BCF (pH 7.4): 9.09; (7)ACD/KOC (pH 5.5): 194.55; (8)ACD/KOC (pH 7.4): 158.88; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 94.68 Å2; (13)Index of Refraction: 1.642; (14)Molar Refractivity: 91.35 cm3; (15)Molar Volume: 252.7 cm3; (16)Surface Tension: 73.4 dyne/cm; (17)Enthalpy of Vaporization: 87.64 kJ/mol; (18)Vapour Pressure: 9.37E-14 mmHg at 25°C; (19)Rotatable Bond Count: 7; (20)Tautomer Count: 2; (21)Exact Mass: 383.075133; (22)MonoIsotopic Mass: 383.075133; (23)Topological Polar Surface Area: 106; (24)Heavy Atom Count: 26; (25)Complexity: 490.
Preparation of 1H-Benzimidazole,6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-: The condensation of 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole (I) and 2-(Chloromethyl)-3,4-dimethoxypyridinium hydrochloride gives compound (Ⅲ). Then, after oxidation with m-chloroperbenzoic acid, we can get the product.
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Uses of 1H-Benzimidazole,6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-: It is a proton pump inhibitor drug that inhibits gastric acid secretion. It is also used for short-term treatment of erosion and ulceration of the esophagus caused by gastroesophageal reflux disease.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to respiratory system and skin. And it has danger of serious damage to health by prolonged exposure. So people should not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:FC(F)Oc3cc1c(nc(n1)S(=O)Cc2nccc(OC)c2OC)cc3
2. InChI:InChI=1/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| man | TDLo | oral | 3mg/kg/5D-I (3mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS LIVER: OTHER CHANGES | Australian and New Zealand Journal of Medicine. Vol. 29, Pg. 833, 1999. |
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