Back to Search
(-)-Scopolamine
CAS: 51-34-3 | C17H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51-34-3
Molecular Formula:
C17H21NO4
Molecular Mass:
303.36 g/mol
Names and Synonyms:
(-)-Scopolamine
Benzeneacetic acid, α-(hydroxymethyl)-, (1α,2β,4β,5α,7β)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, (αS)-
1αH,5αH-Tropan-3α-ol, 6β,7β-epoxy-, (-)-tropate (ester)
Benzeneacetic acid, α-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, [7(S)-(1α,2β,4β,5α,7β)]-
3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, benzeneacetic acid deriv.
Scopolamine
Atrochin
Atroquin
(-)-Hyoscine
Hyoscine
9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol (-)-tropate
(-)-Scopolamine
Scopine (-)-tropate
6β,7β-Epoxy-3α-tropanyl S-(-)-tropate
6,7-Epoxytropine tropate
Scopine tropate
SEE
l-Scopolamine
Transderm-Scop
Scop
Scopoderm TTS
Tropic acid ester with scopine
Transcop
Identifiers:
SMILES:
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/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/t11-,12-,13-,14+,15-,16+/m1/s1
Key Properties
Melting Point
55 °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 | 303.36 g/mol | CAS Common Chemistry |
| 303.358 g/mol | RDKit | |
| 303.147058152 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2N(C)C(C1)C3OC32)C(C=4C=CC=CC4)CO | CAS Common Chemistry |
| InChI | InChI=1S/C17H21NO4/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/t11-,12-,13-,14+,15-,16+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=STECJAGHUSJQJN-FWXGHANASA-N | CAS Common Chemistry |
| Melting Point | 55 °C | CAS Common Chemistry |
| Name | (-)-Scopolamine | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 0.9180999999999995 | RDKit |
| Molar Refractivity | 79.38280000000005 | RDKit |
