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Buscopan
CAS: 149-64-4 | C21H30BrNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
149-64-4
Molecular Formula:
C21H30BrNO4
Molecular Weight:
440.37800000000004 g/mol
Names and Synonyms:
Buscopan
Common Name
Sporamin (pharmaceutical)
Synonym
(-)-Scopolamine butylbromide
Synonym
Hyoscine butobromide
Synonym
Scopolamine butobromide
Synonym
Buscolysin
Synonym
Butylscopolammonium bromide
Synonym
Scobutil
Synonym
N-Butylscopolamine bromide
Synonym
Hyoscine butyl bromide
Synonym
Butylscopolamine bromide
Synonym
N-Butylhyoscinium bromide
Synonym
Joscine
Synonym
Buscolysine
Synonym
Scopolamine butyl bromide
Synonym
Scobutyl
Synonym
N-Butylhyoscine bromide
Synonym
Buscopan
Synonym
Buscapine
Synonym
Tropic acid, (-)-, ester with 8-butyl-6β,7β-epoxy-3α-hydroxy-1αH,5αH-tropanium 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
N-Butylscopolammonium bromide
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
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-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, bromide (1:1), (1α,2β,4β,5α,7β)-
Synonym
Scopolan
Synonym
Tirantil
Synonym
Stibron
Synonym
Sporamin
Synonym
Sparicon
Synonym
Scobron
Synonym
Scobro
Synonym
Monospan
Synonym
Donopon
Synonym
Butylmin
Synonym
Buscolamin
Synonym
Buscol
Synonym
Amisepan
Synonym
Scopolamine bromobutylate
Synonym
Scopolamine-N-butyl bromide
Synonym
N-Butylscopolaminium bromide
Synonym
Identifiers:
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:
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 440.37800000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 439.13582053999994 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 27 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 7 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 59.06 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.762999999999997 | RDKit |
| molecular_mass | 440.38 g/mol | Legacy Database |
| cas-canonical-smile | [Br-].O=C(OC1CC2C3OC3C(C1)[N+]2(C)CCCC)C(C=4C=CC=CC4)CO None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=HOZOZZFCZRXYEK-GSWUYBTGSA-M None | Legacy Database |
| cas-melting-point | 143 °C None | Legacy Database |
| cas-name | Buscopan None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 97.57920000000007 | RDKit |