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Molecule
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
Identifiers
CAS Registry Number
114-49-8
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 Key
WTGQALLALWYDJH-MOUKNHLCSA-N
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
Names and Synonyms
- Scopolamine Hydrobromide Synonym
- 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)- Synonym
- 1αH,5αH-Tropan-3α-ol, 6β,7β-epoxy-, (-)-tropate (ester), hydrobromide Synonym
- 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)]- Synonym
- Scopolamine bromide Synonym
- 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)- Synonym
- 3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, benzeneacetic acid deriv. Synonym
- Beldavrin Synonym
- Euscopol Synonym
- Hyoscine bromide Synonym
- (-)-Hyoscine hydrobromide Synonym
- Kwells Synonym
- Scopolamine hydrobromide Synonym
- Scopos Synonym
- Scopolaminium bromide Synonym
- Hyoscine hydrobromide Synonym
- (-)-Scopolamine bromide Synonym
- Scopolammonium bromide Synonym
- (-)-Scopolamine hydrobromide Synonym
- Hysco Synonym
- Isoscopil Synonym
- Scopamin Synonym
- Sereen Synonym
- l-Scopolamine hydrobromide Synonym
- Hydroscine hydrobromide Synonym
- Triptone Synonym
- l-Hyoscine hydrobromide Synonym
- Sea Legs Synonym
- Hyocine F hydrobromide Synonym
- Wellcome Brand Scopolamine hydrobromide Injection Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.27 g/mol | CAS Common Chemistry |
| 384.27000000000004 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 |
| 58.77 Ų | chempirical lib | |
| LogP | 1.496 | RDKit |
| Molar Refractivity | 89.70480000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 383.07322028399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 384.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H22BrNO4.
