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| CAS No.: | 603-50-9 |
|---|---|
| Name: | Bisacodyl |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C22H19NO4 |
| Molecular Weight: | 361.397 |
| Synonyms: | Phenol,4,4'-(2-pyridinylmethylene)bis-, diacetate (ester) (9CI);Phenol,4,4'-(2-pyridylmethylene)di-, diacetate (6CI,7CI);Phenol,4,4'-(2-pyridylmethylene)di-, diacetate (ester) (8CI);4,4'-(2-Pyridylmethylene)diphenol diacetate;Bicol;Bis(p-acetoxyphenyl)-2-pyridylmethane;Bisacodyl;Brocalax;Broxalax;Contralax;Correctol Caplets;Dulcolan;Durolax;Eulaxan;Godalax;Hillcolax;Ivilax;Laco;Laxanin N;Laxine;Laxorex;Neolax;Perilax;Prepacol;Pyrilax;SK-Bisacodyl;Ulcol;Zetrax; |
| EINECS: | 210-044-4 |
| Density: | 1.2 g/cm3 |
| Melting Point: | 138 °C |
| Boiling Point: | 492.333 °C at 760 mmHg |
| Flash Point: | 251.554 °C |
| Solubility: | Soluble in alcohol (slightly), ether (slightly), chloroform, and acetone. Insoluble in water. |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 65.49000 |
| LogP: | 4.11240 |
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| Conditions | Yield |
|---|---|
| With sodium acetate at 100 - 140℃; Temperature; Large scale; | 95% |
| With pyridine In dichloromethane at 0 - 20℃; for 2h; | 88% |
| With sodium acetate | |
| With pyridine | |
| With sodium acetate |
- 108-24-7
acetic anhydride
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3-(4-methoxyphenyl)-[1,2,3]triazolo[1,5-a]pyridine
- 159191-56-7
(4-((tert-butyldimethylsilyl)oxy)phenyl)boronic acid
- 603-50-9
bisacodyl
| Conditions | Yield |
|---|---|
| Stage #1: 3-(4-methoxyphenyl)-[l,2,3]triazolo[1,5-a]pyridine; (4-((tert-butyldimethylsilyl)oxy)phenyl)boronic acid With potassium carbonate In benzene at 20℃; for 10h; UV-irradiation; Stage #2: With hydrogen bromide; acetic acid Reflux; Stage #3: acetic anhydride With triethylamine In dichloromethane at 20℃; | 74% |
- 29745-44-6
pyridine-2-carbonyl chloride
- 603-50-9
bisacodyl
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: 8.4 g / triethylamine / CH2Cl2 / 0 - 20 °C 2: 56 percent / AlCl3 / 4 h / 160 °C 3: 94.5 percent / sodium borohydride / methanol / 2 h / 0 - 20 °C 4: 69 percent / H3PO4 / H2O / 0.5 h / 100 °C 5: 88 percent / pyridine / CH2Cl2 / 2 h / 0 - 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: thionyl chloride / benzene / 12 h / Heating 2: 8.4 g / triethylamine / CH2Cl2 / 0 - 20 °C 3: 56 percent / AlCl3 / 4 h / 160 °C 4: 94.5 percent / sodium borohydride / methanol / 2 h / 0 - 20 °C 5: 69 percent / H3PO4 / H2O / 0.5 h / 100 °C 6: 88 percent / pyridine / CH2Cl2 / 2 h / 0 - 20 °C View Scheme |
- 26838-86-8
pyridine-2-carboxylic acid phenyl ester
- 603-50-9
bisacodyl
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 56 percent / AlCl3 / 4 h / 160 °C 2: 94.5 percent / sodium borohydride / methanol / 2 h / 0 - 20 °C 3: 69 percent / H3PO4 / H2O / 0.5 h / 100 °C 4: 88 percent / pyridine / CH2Cl2 / 2 h / 0 - 20 °C View Scheme |
- 33455-95-7
4-hydroxyphenyl(2-pyridyl) carbinol
- 603-50-9
bisacodyl
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 69 percent / H3PO4 / H2O / 0.5 h / 100 °C 2: 88 percent / pyridine / CH2Cl2 / 2 h / 0 - 20 °C View Scheme |
- 33077-70-2
(4-hydroxyphenyl)(pyridin-2-yl)methanone
- 603-50-9
bisacodyl
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 94.5 percent / sodium borohydride / methanol / 2 h / 0 - 20 °C 2: 69 percent / H3PO4 / H2O / 0.5 h / 100 °C 3: 88 percent / pyridine / CH2Cl2 / 2 h / 0 - 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 69 percent / H3PO4 / H2O / 0.5 h / 100 °C 2: 88 percent / pyridine / CH2Cl2 / 2 h / 0 - 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: concentrated sulfuric acid 2: sodium acetate View Scheme | |
| Multi-step reaction with 2 steps 1: aqueous hydrochloric acid; acetic acid 2: sodium acetate View Scheme | |
| Multi-step reaction with 3 steps 1: hydrogenchloride 2: sulfuric acid; sodium nitrite 3: sodium acetate View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sulfuric acid; sodium nitrite 2: sodium acetate View Scheme |
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Consensus Reports
Standards and Recommendations
RESIDUE ON IGNITION: 0.1% max
HEAVY METALS: 10ppm max
LOSS ON DRYING: 0.5% max
Specification
The Bisacodyl, with the CAS registry number 603-50-9, is also known as Bis(p-acetoxyphenyl)-2-pyridylmethane. It belongs to the product categories of Active Pharmaceutical Ingredients; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS number is 210-044-4. This chemical's molecular formula is C22H19NO4 and molecular weight is 361.40. What's more, its systematic name is (2-Pyridinylmethylene)di-4,1-phenylene diacetate. Its classification codes are: (1)Cathartics; (2)Gastrointestinal Agents; (3)Laxative. It is a stimulant laxative drug that works directly on the large colon to produce a bowel movement. It is typically prescribed for relief of constipation and for the management of neurogenic bowel dysfunction as well as part of bowel preparation before medical examinations.
Physical properties of Bisacodyl are: (1)ACD/LogP: 3.453; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.39; (4)ACD/LogD (pH 7.4): 3.45; (5)ACD/BCF (pH 5.5): 214.64; (6)ACD/BCF (pH 7.4): 247.54; (7)ACD/KOC (pH 5.5): 1558.81; (8)ACD/KOC (pH 7.4): 1797.78; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 65.49 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 100.741 cm3; (15)Molar Volume: 301.156 cm3; (16)Polarizability: 39.937×10-24cm3; (17)Surface Tension: 46.97 dyne/cm; (18)Density: 1.2 g/cm3; (19)Flash Point: 251.554 °C; (20)Enthalpy of Vaporization: 75.924 kJ/mol; (21)Boiling Point: 492.333 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ncccc3)C
(2)Std. InChI: InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
(3)Std. InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LDLo | intravenous | 40mg/kg (40mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 3, Pg. 19, 1953. | |
| dog | LD50 | oral | > 15gm/kg (15000mg/kg) | Drugs in Japan Vol. -, Pg. 854, 1990. | |
| dog | LDLo | intravenous | 40mg/kg (40mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 3, Pg. 19, 1953. | |
| mouse | LD50 | oral | 17500mg/kg (17500mg/kg) | LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION BEHAVIORAL: ATAXIA BLOOD: HEMORRHAGE | Toxicology and Applied Pharmacology. Vol. 2, Pg. 243, 1960. |
| mouse | LDLo | intravenous | 80mg/kg (80mg/kg) | Toxicology and Applied Pharmacology. Vol. 2, Pg. 243, 1960. | |
| rabbit | LDLo | intravenous | 40mg/kg (40mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 3, Pg. 19, 1953. | |
| rat | LD50 | oral | 4320mg/kg (4320mg/kg) | BLOOD: CHANGES IN SPLEEN GASTROINTESTINAL: OTHER CHANGES BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Toxicology and Applied Pharmacology. Vol. 2, Pg. 243, 1960. |