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Cas Database

Name	(-)-Scopolamine	EINECS	228-065-2
CAS No.	138-12-5	Density	1.31 g/cm³
PSA	62.30000	LogP	0.85600
Solubility	N/A	Melting Point	?15?°C(lit.)
Formula	C₁₇H₂₁NO₄	Boiling Point	460.3 °C at 760 mmHg
Molecular Weight	303.358	Flash Point	232.2 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	R36/37/38
Molecular Structure		Hazard Symbols	N/A
Synonyms	Atroscine;	Article Data	21

(-)-Scopolamine Synthetic route

: 108-55-4
glutaric anhydride,

: 138-12-5
scopalamine

: O-glutaryl-(-)-scopolamine

Conditions

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

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

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

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

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

: (1S,3R,5S)-8-Methyl-8-aza-bicyclo[3.2.1]octane-1,3-diol

Conditions

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

: (1S,3S,5R)-3-(tert-Butyl-dimethyl-silanyloxy)-5-methylamino-cycloheptanol

Conditions

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

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

: (3S,5R)-3-(tert-Butyl-dimethyl-silanyloxy)-5-methylamino-cycloheptanone

Conditions

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

: (1R,4S,6S)-6-(tert-Butyl-dimethyl-silanyloxy)-4-methylamino-cyclohept-2-enol

Conditions

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

(-)-Scopolamine 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

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