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Molecule
Bisacodyl
CAS: 603-50-9 · C22H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 603-50-9
- Molecular Formula
- C22H19NO4
- Molecular Mass
- 361.40 g/mol
Identifiers
CAS Registry Number
603-50-9
SMILES
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChI Key
KHOITXIGCFIULA-UHFFFAOYSA-N
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
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.40 g/mol | CAS Common Chemistry |
| 361.39700000000005 g/mol | RDKit | |
| 361.397 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)C(C2=NC=CC=C2)C3=CC=C(OC(=O)C)C=C3)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=KHOITXIGCFIULA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | Bisacodyl | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 65.49000000000001 Ų | RDKit |
| 65.49 Ų | RDKit | |
| 64.96 Ų | chempirical lib | |
| LogP | 4.112400000000003 | RDKit |
| 4.1124 | RDKit | |
| Molar Refractivity | 100.68400000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1364 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 361.13140808800006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 361.40 g/mol. Edit any field — others recompute live.
