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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
Phenol, 4,4′-(2-pyridinylmethylene)bis-, 1,1′-diacetate
Phenol, 4,4′-(2-pyridylmethylene)di-, diacetate (ester)
Phenol, 4,4′-(2-pyridinylmethylene)bis-, diacetate (ester)
Phenol, 4,4′-(2-pyridylmethylene)di-, diacetate
Bis(p-acetoxyphenyl)-2-pyridylmethane
Bisacodyl
Dulcolan
Dulcolax
LA96a
Laxans
4,4′-(2-Pyridylmethylene)diphenol diacetate
Pyrilax
Brocalax
Telemin
Nigalax
Laco
Laxadin
Laxorex
Durolax
Perilax
Hillcolax
Ivilax
Sanvacual
Neolax
Videx
Zetrax
Laxine
Fenilaxan
Bicol
Theralax
Godalax
Endokolat
Correctol Caplets
Broxalax
Laxanin N
Contralax
Stadalax
Ulcol
Correctol Tablets
Feen-a-Mint Tablets
SK-Bisacodyl
DAMP
Eulaxan
NSC 614826
Prepacol
Fleet
Alophen
(Pyridin-2-ylmethylene)bis(4,1-phenylene) diacetate
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 |
|---|---|---|
| cas-melting-point | 138 °C None | Legacy Database |
| cas-name | Bisacodyl None | Legacy Database |
| 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 |
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 |
