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Molecule
Scopolamine Hydrochloride
CAS: 55-16-3 · C17H22ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55-16-3
- Molecular Formula
- C17H22ClNO4
- Molecular Mass
- 339.82 g/mol
Identifiers
CAS Registry Number
55-16-3
SMILES
CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.Cl
InChI Key
KXPXJGYSEPEXMF-MOUKNHLCSA-N
InChI
InChI=1S/C17H21NO4.ClH/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 Hydrochloride Common Name
- Benzeneacetic acid, α-(hydroxymethyl)-, (1α,2β,4β,5α,7β)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrochloride (1:1), (αS)- Synonym
- 1αH,5αH-Tropan-3α-ol, 6β,7β-epoxy-, (-)-tropate (ester), hydrochloride Synonym
- Benzeneacetic acid, α-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrochloride, [7(S)-(1α,2β,4β,5α,7β)]- 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, hydrochloride, (αS)- Synonym
- 3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, benzeneacetic acid deriv. Synonym
- Hyoscine hydrochloride Synonym
- Scopolamine hydrochloride Synonym
- (-)-Scopolamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.82 g/mol | CAS Common Chemistry |
| 339.819 g/mol | RDKit | |
| 339.816 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC1CC2N(C)C(C1)C3OC32)C(C=4C=CC=CC4)CO | CAS Common Chemistry |
| InChI | InChI=1S/C17H21NO4.ClH/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=KXPXJGYSEPEXMF-MOUKNHLCSA-N | CAS Common Chemistry |
| Melting Point | 190-192 °C | CAS Common Chemistry |
| Name | Scopolamine hydrochloride | 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 | 1.3398999999999994 | RDKit |
| 1.3399 | RDKit | |
| Molar Refractivity | 86.63080000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 339.12373586399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
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MW = 339.82 g/mol. Edit any field — others recompute live.
