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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
Names and Synonyms:
Buscopan
N-Butylscopolaminium bromide
Scopolamine-N-butyl bromide
Scopolamine bromobutylate
Amisepan
Buscol
Buscolamin
Butylmin
Donopon
Monospan
Scobro
Scobron
Sparicon
Sporamin
Stibron
Tirantil
Scopolan
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)-
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-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-, bromide, [7(S)-(1α,2β,4β,5α,7β)]-
N-Butylscopolammonium 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)-
Tropic acid, (-)-, ester with 8-butyl-6β,7β-epoxy-3α-hydroxy-1αH,5αH-tropanium bromide
Buscapine
Buscopan
N-Butylhyoscine bromide
Scobutyl
Scopolamine butyl bromide
Buscolysine
Joscine
N-Butylhyoscinium bromide
Butylscopolamine bromide
Hyoscine butyl bromide
N-Butylscopolamine bromide
Scobutil
Butylscopolammonium bromide
Buscolysin
Scopolamine butobromide
Hyoscine butobromide
(-)-Scopolamine butylbromide
Sporamin (pharmaceutical)
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
Key Properties
Melting Point
143 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.38 g/mol | CAS Common Chemistry |
| 440.37800000000004 g/mol | RDKit | |
| 439.13582053999994 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 |
| Molar Refractivity | 97.57920000000007 | RDKit |
