CAS No.603-50-9,Bisacodyl Suppliers

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Basic Information

Molecular Structure:
CAS No.:	603-50-9
Name:	Bisacodyl
Article Data:	12

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
Risk Codes:	22-36/37/38
Safety:	26-36
PSA:	65.49000
LogP:	4.11240

Synthetic route

: 603-41-8
4,4'-(2-pyridylmethylene)diphenol

: 108-24-7
acetic anhydride

: 603-50-9
bisacodyl

Conditions

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

: 78539-92-1
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

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%

...Expand

: 29745-44-6
pyridine-2-carbonyl chloride

: 603-50-9
bisacodyl

Conditions

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

: 98-98-6
2-Picolinic acid

: 603-50-9
bisacodyl

Conditions

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

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

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

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

: 108-95-2
phenol

2-chlorobenzylhalide: 2-chlorobenzylhalide

: 603-50-9
bisacodyl

Conditions

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

: 1121-60-4
pyridine-2-carbaldehyde

: 603-50-9
bisacodyl

Conditions

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

bisacodyl: bisacodyl

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sulfuric acid; sodium nitrite 2: sodium acetate View Scheme

Raw Materials

108-24-7

29745-44-6

26838-86-8

603-41-8

98-98-6

33455-95-7

1121-60-4

33077-70-2

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

ASSAY: 99.0% min
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.