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Molecule
Buscopan
CAS: 149-64-4 · C21H30BrNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 149-64-4
- Molecular Formula
- C21H30BrNO4
- Molecular Mass
- 440.38 g/mol
Identifiers
CAS Registry Number
149-64-4
SMILES
CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChI Key
HOZOZZFCZRXYEK-GSWUYBTGSA-M
InChI
InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1
Names and Synonyms
- Buscopan Common Name
- N-Butylscopolaminium bromide Synonym
- Scopolamine-N-butyl bromide Synonym
- Scopolamine bromobutylate Synonym
- Amisepan Synonym
- Buscol Synonym
- Buscolamin Synonym
- Butylmin Synonym
- Donopon Synonym
- Monospan Synonym
- Scobro Synonym
- Scobron Synonym
- Sparicon Synonym
- Sporamin Synonym
- Stibron Synonym
- Tirantil Synonym
- Scopolan Synonym
- 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-butyl-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, bromide (1:1), (1α,2β,4β,5α,7β)- Synonym
- 1αH,5αH-Tropanium, 8-butyl-6β,7β-epoxy-3α-hydroxy-, bromide, (-)-tropate Synonym
- 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-butyl-7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-, bromide, [7(S)-(1α,2β,4β,5α,7β)]- Synonym
- N-Butylscopolammonium bromide Synonym
- 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-butyl-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, bromide, (1α,2β,4β,5α,7β)- Synonym
- Tropic acid, (-)-, ester with 8-butyl-6β,7β-epoxy-3α-hydroxy-1αH,5αH-tropanium bromide Synonym
- Buscapine Synonym
- Buscopan Synonym
- N-Butylhyoscine bromide Synonym
- Scobutyl Synonym
- Scopolamine butyl bromide Synonym
- Buscolysine Synonym
- Joscine Synonym
- N-Butylhyoscinium bromide Synonym
- Butylscopolamine bromide Synonym
- Hyoscine butyl bromide Synonym
- N-Butylscopolamine bromide Synonym
- Scobutil Synonym
- Butylscopolammonium bromide Synonym
- Buscolysin Synonym
- Scopolamine butobromide Synonym
- Hyoscine butobromide Synonym
- (-)-Scopolamine butylbromide Synonym
- Sporamin (pharmaceutical) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.38 g/mol | CAS Common Chemistry |
| 440.37800000000004 g/mol | RDKit | |
| 440.378 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1CC2C3OC3C(C1)[N+]2(C)CCCC)C(C=4C=CC=CC4)CO | CAS Common Chemistry |
| InChI | InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HOZOZZFCZRXYEK-GSWUYBTGSA-M | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | Buscopan | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.06 Ų | RDKit |
| LogP | -0.762999999999997 | RDKit |
| -0.763 | RDKit | |
| Molar Refractivity | 97.57920000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 439.13582053999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 440.38 g/mol. Edit any field — others recompute live.
