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| CAS No.: | 138-12-5 |
|---|---|
| Name: | (-)-Scopolamine |
| Molecular Structure: | |
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| Formula: | C17H21NO4 |
| Molecular Weight: | 303.358 |
| Synonyms: | Atroscine; |
| EINECS: | 228-065-2 |
| Density: | 1.31 g/cm3 |
| Melting Point: | ?15?°C(lit.) |
| Boiling Point: | 460.3 °C at 760 mmHg |
| Flash Point: | 232.2 °C |
| Risk Codes: | R36/37/38 |
| PSA: | 62.30000 |
| LogP: | 0.85600 |
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| Conditions | Yield |
|---|---|
| In benzene for 24h; Ambient temperature; | 50% |
- 138-12-5
scopalamine
A
- 3292-20-4
nor-(-)-scopolamine
B
- 25650-58-2
3-Hydroxy-2-phenyl-propionic acid (1R,2R,4S,5S,7S)-9-formyl-3-oxa-9-aza-tricyclo[3.3.1.02,4]non-7-yl ester
| Conditions | Yield |
|---|---|
| With oxygen; lithium perchlorate; 9,10-Dicyanoanthracene In acetonitrile at 20℃; Irradiation; | A 82 % Spectr. B 18 % Spectr. |
| With oxygen; 9,10-Dicyanoanthracene In acetonitrile at 20℃; Irradiation; | A 50 % Spectr. B 50 % Spectr. |
- 138-12-5
scopalamine
- 22150-33-0
(1R,3S,5S)-3'-hydroxy-2'-phenylpropionic acid 8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl ester
| Conditions | Yield |
|---|---|
| With copper; zinc In ethanol Heating; Yield given; |
- 138-12-5
scopalamine
- 20513-09-1
(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: Zn-Cu / ethanol / Heating 2: 77 percent / OH(1-)/H2O / Heating View Scheme |
- 138-12-5
scopalamine
- 119146-80-4
tert-butyl-((3Z,5Z)-cyclohepta-3,5-dienyloxy)dimethylsilane
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: Zn-Cu / ethanol / Heating 2: 77 percent / OH(1-)/H2O / Heating 3: 88 percent 4: 35percent H2O2 / ethanol / 48 h 5: various solvent(s) / 3 h / Heating View Scheme |
- 138-12-5
scopalamine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 9 steps 1: Zn-Cu / ethanol / Heating 2: 77 percent / OH(1-)/H2O / Heating 3: 88 percent 4: 35percent H2O2 / ethanol / 48 h 5: 15 percent / various solvent(s) / 3 h / Heating 6: 92 percent / Zn/AcOH 7: H2 / Pd/C 8: PCC 9: 3percent aq. HCl View Scheme |
- 138-12-5
scopalamine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1: Zn-Cu / ethanol / Heating 2: 77 percent / OH(1-)/H2O / Heating 3: 88 percent 4: 35percent H2O2 / ethanol / 48 h 5: 15 percent / various solvent(s) / 3 h / Heating 6: 92 percent / Zn/AcOH 7: H2 / Pd/C View Scheme |
- 138-12-5
scopalamine
- 173425-93-9
(1S,3S,5R)-3-(tert-Butyl-dimethyl-silanyloxy)-8-methyl-8-aza-bicyclo[3.2.1]oct-6-ene
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: Zn-Cu / ethanol / Heating 2: 77 percent / OH(1-)/H2O / Heating 3: 88 percent View Scheme |
- 138-12-5
scopalamine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 8 steps 1: Zn-Cu / ethanol / Heating 2: 77 percent / OH(1-)/H2O / Heating 3: 88 percent 4: 35percent H2O2 / ethanol / 48 h 5: 15 percent / various solvent(s) / 3 h / Heating 6: 92 percent / Zn/AcOH 7: H2 / Pd/C 8: PCC View Scheme |
- 138-12-5
scopalamine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: Zn-Cu / ethanol / Heating 2: 77 percent / OH(1-)/H2O / Heating 3: 88 percent 4: 35percent H2O2 / ethanol / 48 h 5: 15 percent / various solvent(s) / 3 h / Heating 6: 92 percent / Zn/AcOH View Scheme |
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Specification
The (-)-Scopolamine, with the CAS registry number of 138-12-5, is also known as Atroscine. This chemical's molecular formula is C17H21NO4 and molecular weight is 303.35. What's more, its systematic name is (1R,2R,4S,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl 3-hydroxy-2-phenylpropanoate.
Physical properties about the (-)-Scopolamine are: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.65; (4)ACD/LogD (pH 7.4): 0.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 12.15; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 51.3 Å2; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 80.44 cm3; (15)Molar Volume: 230.9 cm3; (16)Surface Tension: 56.3 dyne/cm; (17)Density: 1.31 g/cm3; (18)Flash Point: 232.2 °C; (19)Enthalpy of Vaporization: 75.97 kJ/mol; (20)Boiling Point: 460.3 °C at 760 mmHg; (21)Vapour Pressure: 2.87E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC1C[C@@H]2N([C@H](C1)[C@H]3O[C@@H]23)C)C(c4ccccc4)CO
(2) InChI: InChI=1/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+
(3) InChIKey: STECJAGHUSJQJN-QBMZJCKTBI