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Bisacodyl
CAS: 603-50-9 | C22H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
603-50-9
Molecular Formula:
C22H19NO4
Molecular Weight:
361.39700000000005 g/mol
Names and Synonyms:
Bisacodyl
Synonym
Phenol, 4,4′-(2-pyridinylmethylene)bis-, 1,1′-diacetate
Synonym
Phenol, 4,4′-(2-pyridylmethylene)di-, diacetate (ester)
Synonym
Phenol, 4,4′-(2-pyridinylmethylene)bis-, diacetate (ester)
Synonym
Phenol, 4,4′-(2-pyridylmethylene)di-, diacetate
Synonym
Bis(p-acetoxyphenyl)-2-pyridylmethane
Synonym
Bisacodyl
Synonym
Dulcolan
Synonym
Dulcolax
Synonym
LA96a
Synonym
Laxans
Synonym
4,4′-(2-Pyridylmethylene)diphenol diacetate
Synonym
Pyrilax
Synonym
Brocalax
Synonym
Telemin
Synonym
Nigalax
Synonym
Laco
Synonym
Laxadin
Synonym
Laxorex
Synonym
Durolax
Synonym
Perilax
Synonym
Hillcolax
Synonym
Ivilax
Synonym
Sanvacual
Synonym
Neolax
Synonym
Videx
Synonym
Zetrax
Synonym
Laxine
Synonym
Fenilaxan
Synonym
Bicol
Synonym
Theralax
Synonym
Godalax
Synonym
Endokolat
Synonym
Correctol Caplets
Synonym
Broxalax
Synonym
Laxanin N
Synonym
Contralax
Synonym
Stadalax
Synonym
Ulcol
Synonym
Correctol Tablets
Synonym
Feen-a-Mint Tablets
Synonym
SK-Bisacodyl
Synonym
DAMP
Synonym
Eulaxan
Synonym
NSC 614826
Synonym
Prepacol
Synonym
Fleet
Synonym
Alophen
Synonym
(Pyridin-2-ylmethylene)bis(4,1-phenylene) diacetate
Synonym
Identifiers:
SMILES:
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 361.40 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OC1=CC=C(C=C1)C(C2=NC=CC=C2)C3=CC=C(OC(=O)C)C=C3)C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=KHOITXIGCFIULA-UHFFFAOYSA-N None | Legacy Database |
| LogP | 4.112400000000003 | RDKit |
| cas-melting-point | 138 °C None | Legacy Database |
| cas-name | Bisacodyl None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 361.39700000000005 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 361.13140808800006 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 27 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 65.49000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 100.68400000000003 | RDKit |