Chemical Properties of Bisacodyl (CAS 603-50-9)

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

InChI Key

KHOITXIGCFIULA-UHFFFAOYSA-N

Formula

C22H19NO4

SMILES

CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1

Molecular Weight¹

361.39

CAS

603-50-9

Other Names

• (4,4'-Diacetoxydiphenyl)(2-pyridyl)methane
• 2-(4,4'-Diacetoxydiphenylmethyl)pyridine
• 4,4'-(2-Pyridylmethylene)diphenol diacetate (ester)
• 4,4'-(2-pyridylmethylene)bisphenol diacetate
• 4,4'-(2-pyridylmethylene)diphenol diacetate
• 4,4'-Diacetoxydiphenylpyrid-2-ylmethane
• 4,4'-Diacetoxydiphenylpyridyl-2-methane
• Bicol
• Brocalax
• Di-(4-acetoxyphenyl)-2-pyridylmethane
• Di-(p-acetoxyphenyl)-2-pyridylmethane
• Dulcolax
• Durolax
• Endokolat
• Eulaxan
• Godalax
• Hillcolax
• Ivilax
• LA96A
• LACO
• Laxanin N
• Neolax
• Phenol, 4,4'-(2-pyridinylmethylene)bis-, 1,1'-diacetate
• Phenol, 4,4'-(2-pyridinylmethylene)bis-, diacetate
• Phenol, 4,4'-(2-pyridylmethylene)di-, diacetate (ester)
• Pyrilax
• Sk-bisacodyl
• Stadalax
• Telemin
• Theralax
• bis(p-acetoxyphenyl)-2-pyridylmethane
• dulcolan
• fenilaxan
• laxadin
• laxans
• laxine
• laxorex
• nigalax
• perilax
• phenol, 4,4'-(2-pyridinylmethylene)bis-, diacetate (ester)
• phenol, 4,4'-(2-pyridylmethylene)di-, diacetate
• sanvacual
• zetrax

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-412.51	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	119.15	kJ/mol	Relay (1.0) Calculated Property
IE	8.26	eV	Relay (1.0) Calculated Property
logPoct/wat	4.112		Crippen Calculated Property
McVol	274.420	ml/mol	McGowan Calculated Property
Inp	[2790.00; 2830.00]
Inp	2814.00		NIST
Inp	2820.00		NIST
Inp	Outlier 2790.00		NIST
Inp	2830.00		NIST
Inp	2820.00		NIST
Inp	2814.00		NIST
Inp	2820.00		NIST
Tboil	708.31	K	Relay (1.0) Calculated Property
Tfus	407.00 ± 1.00	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Bisacodyl.

Mixtures

• Carbon dioxide + Bisacodyl

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Solubility of the Drugs Bisacodyl, Methimazole, Methylparaben, and Iodoquinol in Supercritical Carbon Dioxide
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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