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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
Sporamin (pharmaceutical)
(-)-Scopolamine butylbromide
Hyoscine butobromide
Scopolamine butobromide
Buscolysin
Butylscopolammonium bromide
Scobutil
N-Butylscopolamine bromide
Hyoscine butyl bromide
Butylscopolamine bromide
N-Butylhyoscinium bromide
Joscine
Buscolysine
Scopolamine butyl bromide
Scobutyl
N-Butylhyoscine bromide
Buscopan
Buscapine
Tropic acid, (-)-, ester with 8-butyl-6β,7β-epoxy-3α-hydroxy-1αH,5αH-tropanium bromide
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)-
N-Butylscopolammonium bromide
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)]-
1αH,5αH-Tropanium, 8-butyl-6β,7β-epoxy-3α-hydroxy-, bromide, (-)-tropate
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)-
Scopolan
Tirantil
Stibron
Sporamin
Sparicon
Scobron
Scobro
Monospan
Donopon
Butylmin
Buscolamin
Buscol
Amisepan
Scopolamine bromobutylate
Scopolamine-N-butyl bromide
N-Butylscopolaminium bromide
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 |
