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Scopolamine Hydrobromide
CAS: 114-49-8 | C17H22BrNO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
114-49-8
Molecular Formula:
C17H22BrNO4
Molecular Mass:
384.27 g/mol
Names and Synonyms:
Scopolamine Hydrobromide
Benzeneacetic acid, α-(hydroxymethyl)-, (1α,2β,4β,5α,7β)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrobromide (1:1), (αS)-
1αH,5αH-Tropan-3α-ol, 6β,7β-epoxy-, (-)-tropate (ester), hydrobromide
Benzeneacetic acid, α-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrobromide, [7(S)-(1α,2β,4β,5α,7β)]-
Scopolamine bromide
Benzeneacetic acid, α-(hydroxymethyl)-, (1α,2β,4β,5α,7β)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrobromide, (αS)-
3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, benzeneacetic acid deriv.
Beldavrin
Euscopol
Hyoscine bromide
(-)-Hyoscine hydrobromide
Kwells
Scopolamine hydrobromide
Scopos
Scopolaminium bromide
Hyoscine hydrobromide
(-)-Scopolamine bromide
Scopolammonium bromide
(-)-Scopolamine hydrobromide
Hysco
Isoscopil
Scopamin
Sereen
l-Scopolamine hydrobromide
Hydroscine hydrobromide
Triptone
l-Hyoscine hydrobromide
Sea Legs
Hyocine F hydrobromide
Wellcome Brand Scopolamine hydrobromide Injection
Identifiers:
SMILES:
Br.CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChI:
InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11-,12-,13-,14+,15-,16+;/m1./s1
Key Properties
Melting Point
196.5 °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 | 384.27 g/mol | CAS Common Chemistry |
| 384.27000000000004 g/mol | RDKit | |
| 383.07322028399994 g/mol | RDKit | |
| Canonical SMILES | Br.O=C(OC1CC2N(C)C(C1)C3OC32)C(C=4C=CC=CC4)CO | CAS Common Chemistry |
| InChI | InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11-,12-,13-,14+,15-,16+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WTGQALLALWYDJH-MOUKNHLCSA-N | CAS Common Chemistry |
| Melting Point | 196.5 °C | CAS Common Chemistry |
| Name | Scopolamine hydrobromide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.3 Ų | RDKit |
| LogP | 1.496 | RDKit |
| Molar Refractivity | 89.70480000000005 | RDKit |
