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Cas Database

Name	Scopine	EINECS	102-503-4
CAS No.	498-45-3	Density	1.284 g/cm3
PSA	36.00000	LogP	-0.47100
Solubility	N/A	Melting Point	73.0 to 77.0 °C
Formula	C₈H₁₃NO₂	Boiling Point	281.3oC at 760 mmHg
Molecular Weight	155.197	Flash Point	123.9oC
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	1aH,5aH-Tropan-3a-ol, 6b,7b-epoxy- (8CI);Scopine (6CI,7CI);6,7-Epoxytropine;Scopanol;Scopin;Scopine;	Article Data	11

Scopine Synthetic route

: 51-34-3, 138-12-5, 64069-63-2, 124917-17-5
scopolamine

: 498-45-3
scopine

Conditions

Conditions	Yield
With 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine In toluene at 25℃; for 48h;	99.3%
Stage #1: scopolamine With sodium tetrahydroborate In ethanol at 0 - 20℃; for 24h; Stage #2: With hydrogenchloride In diethyl ether; ethanol at 20℃; for 24h;	50%
With ammonium chloride; ammonia at 30℃;

: 114-49-8
hyoscine hydrobromide

: 498-45-3
scopine

Conditions

Conditions	Yield
With sodium tetrahydroborate In ethanol at 20℃; Cooling with ice;	87%

: 182054-94-0
scopine t-butyldimethylsilyl ether

: 498-45-3
scopine

Conditions

Conditions	Yield
With tert-butyl-ammonium fluoride	82%
With tetrabutyl ammonium fluoride In tetrahydrofuran for 18h;	81%

: 132622-34-5, 132697-33-7
scopine benzyl ether

: 498-45-3
scopine

Conditions

Conditions	Yield
With hydrogenchloride; hydrogen; potassium carbonate; palladium on activated charcoal 1) EtOH, 5 atm, r.t, 12h; Yield given. Multistep reaction;

(-)-scopolamine: (-)-scopolamine

: 498-45-3
scopine

Conditions

Conditions	Yield
With NH3-NH4Cl-buffer solution
With bis-1-chloroethyl ether anschliessende Hydrolyse mit wss. Ba(OH)2 und dann mit wss. HCl;

O-acetyl-scopine: O-acetyl-scopine

: 498-45-3
scopine

Conditions

Conditions	Yield
With sodium hydroxide; acetone

: 33250-14-5
Tropilidenoxid

: 498-45-3
scopine

Conditions

Conditions	Yield
Multi-step reaction with 8 steps 1: LiAlH4 / diethyl ether / 1 h 2: Me4N(1+)IO4(1-) / CH2Cl2 3: 1.) Me4N(1+)*IO4(1-), 2.) Imidazole, 3.) Na(Hg), Na3PO4, 4.) MCPBA 4: 1.) n-BuLi / 1.) THF, hexane, 0 deg C, 10 min, 2.) THF, hexane, RT, 1.5 h 5: 64 percent / LiCl / dimethylsulfoxide / 1.5 h / 55 °C 6: 82 percent / NaH / tetrahydrofuran; 1,2-dimethoxy-ethane / 3 h / 20 - 50 °C 7: 95 percent / LiAlH4 / diethyl ether / 2 h / Heating 8: 81 percent / TBAF / tetrahydrofuran / 18 h View Scheme

Yield

Multi-step reaction with 8 steps
1: LiAlH4 / diethyl ether / 1 h
2: Me4N(1+)IO4(1-) / CH2Cl2
3: 1.) Me4N(1+)*IO4(1-), 2.) Imidazole, 3.) Na(Hg), Na3PO4, 4.) MCPBA
4: 1.) n-BuLi / 1.) THF, hexane, 0 deg C, 10 min, 2.) THF, hexane, RT, 1.5 h
5: 64 percent / LiCl / dimethylsulfoxide / 1.5 h / 55 °C
6: 82 percent / NaH / tetrahydrofuran; 1,2-dimethoxy-ethane / 3 h / 20 - 50 °C
7: 95 percent / LiAlH4 / diethyl ether / 2 h / Heating
8: 81 percent / TBAF / tetrahydrofuran / 18 h
View Scheme

: 1121-63-7
cyclohepta-3,5-dien-1-ol

: 498-45-3
scopine

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1: Me4N(1+)IO4(1-) / CH2Cl2 2: 1.) Me4N(1+)*IO4(1-), 2.) Imidazole, 3.) Na(Hg), Na3PO4, 4.) MCPBA 3: 1.) n-BuLi / 1.) THF, hexane, 0 deg C, 10 min, 2.) THF, hexane, RT, 1.5 h 4: 64 percent / LiCl / dimethylsulfoxide / 1.5 h / 55 °C 5: 82 percent / NaH / tetrahydrofuran; 1,2-dimethoxy-ethane / 3 h / 20 - 50 °C 6: 95 percent / LiAlH4 / diethyl ether / 2 h / Heating 7: 81 percent / TBAF / tetrahydrofuran / 18 h View Scheme
Multi-step reaction with 9 steps 1: NaH / tetrahydrofuran / 15 h / 50 °C 2: 63 percent / LiCl, p-benzoquinone, glacial acetic acid / Pd(OAc)2 / acetic acid / 36 h 3: 96 percent / DIBAL / tetrahydrofuran; hexane / 0.75 h / 2 °C 4: 66 percent / Pd(PPh3)4 / acetonitrile / 4 h 5: 76 percent / LiCl, MsCl, 2,4,6-trimethylpyridine / dimethylformamide / 0 deg C to r.t., overnight 6: 86 percent / m-CPBA / CH2Cl2 / 48 h / Ambient temperature 7: 95 percent / K2CO3 / methanol / 56 h / Ambient temperature 8: 1) naphthalene, Na / 1) THF, -78 deg C, 30 min 9: 1) aq.2M HCl, H2, 2) 10percent aq. K2CO3 / 1) 10percent Pd/C / 1) EtOH, 5 atm, r.t, 12h View Scheme

Yield

Multi-step reaction with 7 steps
1: Me4N(1+)IO4(1-) / CH2Cl2
2: 1.) Me4N(1+)*IO4(1-), 2.) Imidazole, 3.) Na(Hg), Na3PO4, 4.) MCPBA
3: 1.) n-BuLi / 1.) THF, hexane, 0 deg C, 10 min, 2.) THF, hexane, RT, 1.5 h
4: 64 percent / LiCl / dimethylsulfoxide / 1.5 h / 55 °C
5: 82 percent / NaH / tetrahydrofuran; 1,2-dimethoxy-ethane / 3 h / 20 - 50 °C
6: 95 percent / LiAlH4 / diethyl ether / 2 h / Heating
7: 81 percent / TBAF / tetrahydrofuran / 18 h
View Scheme

Multi-step reaction with 9 steps
1: NaH / tetrahydrofuran / 15 h / 50 °C
2: 63 percent / LiCl, p-benzoquinone, glacial acetic acid / Pd(OAc)2 / acetic acid / 36 h
3: 96 percent / DIBAL / tetrahydrofuran; hexane / 0.75 h / 2 °C
4: 66 percent / Pd(PPh3)4 / acetonitrile / 4 h
5: 76 percent / LiCl, MsCl, 2,4,6-trimethylpyridine / dimethylformamide / 0 deg C to r.t., overnight
6: 86 percent / m-CPBA / CH2Cl2 / 48 h / Ambient temperature
7: 95 percent / K2CO3 / methanol / 56 h / Ambient temperature
8: 1) naphthalene, Na / 1) THF, -78 deg C, 30 min
9: 1) aq.2M HCl, H2, 2) 10percent aq. K2CO3 / 1) 10percent Pd/C / 1) EtOH, 5 atm, r.t, 12h
View Scheme

: 544-25-2
Cyclohepta-1,3,5-triene

norcaradiene-(2.4): norcaradiene-(2.4)

: 498-45-3
scopine

Conditions

Conditions	Yield
Multi-step reaction with 9 steps 1: aq. CH3COOOH, Na2CO3 / CH2Cl2 / 3 h / 0 °C 2: LiAlH4 / diethyl ether / 1 h 3: Me4N(1+)IO4(1-) / CH2Cl2 4: 1.) Me4N(1+)*IO4(1-), 2.) Imidazole, 3.) Na(Hg), Na3PO4, 4.) MCPBA 5: 1.) n-BuLi / 1.) THF, hexane, 0 deg C, 10 min, 2.) THF, hexane, RT, 1.5 h 6: 64 percent / LiCl / dimethylsulfoxide / 1.5 h / 55 °C 7: 82 percent / NaH / tetrahydrofuran; 1,2-dimethoxy-ethane / 3 h / 20 - 50 °C 8: 95 percent / LiAlH4 / diethyl ether / 2 h / Heating 9: 81 percent / TBAF / tetrahydrofuran / 18 h View Scheme

Yield

Multi-step reaction with 9 steps
1: aq. CH3COOOH, Na2CO3 / CH2Cl2 / 3 h / 0 °C
2: LiAlH4 / diethyl ether / 1 h
3: Me4N(1+)IO4(1-) / CH2Cl2
4: 1.) Me4N(1+)*IO4(1-), 2.) Imidazole, 3.) Na(Hg), Na3PO4, 4.) MCPBA
5: 1.) n-BuLi / 1.) THF, hexane, 0 deg C, 10 min, 2.) THF, hexane, RT, 1.5 h
6: 64 percent / LiCl / dimethylsulfoxide / 1.5 h / 55 °C
7: 82 percent / NaH / tetrahydrofuran; 1,2-dimethoxy-ethane / 3 h / 20 - 50 °C
8: 95 percent / LiAlH4 / diethyl ether / 2 h / Heating
9: 81 percent / TBAF / tetrahydrofuran / 18 h
View Scheme

: 1β-hydroxy-4β-<(benzyloxycarbonyl)amino>-6-<(t-butyldimethylsilyl)oxy>cyclohept-2-ene

: 498-45-3
scopine

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: 68 percent / MCPBA / CH2Cl2 / 3 h / Ambient temperature 2: 1.) n-BuLi / 1.) THF, hexane, 0 deg C, 10 min, 2.) THF, hexane, RT, 1.5 h 3: 64 percent / LiCl / dimethylsulfoxide / 1.5 h / 55 °C 4: 82 percent / NaH / tetrahydrofuran; 1,2-dimethoxy-ethane / 3 h / 20 - 50 °C 5: 95 percent / LiAlH4 / diethyl ether / 2 h / Heating 6: 81 percent / TBAF / tetrahydrofuran / 18 h View Scheme
Multi-step reaction with 6 steps 1: MCPBA / CH2Cl2 / 3 h / Ambient temperature 2: 1.) n-BuLi / 1.) THF, hexane, 0 deg C, 10 min, 2.) THF, hexane, RT, 1.5 h 3: 64 percent / LiCl / dimethylsulfoxide / 1.5 h / 55 °C 4: 82 percent / NaH / tetrahydrofuran; 1,2-dimethoxy-ethane / 3 h / 20 - 50 °C 5: 95 percent / LiAlH4 / diethyl ether / 2 h / Heating 6: 81 percent / TBAF / tetrahydrofuran / 18 h View Scheme

Yield

Multi-step reaction with 6 steps
1: 68 percent / MCPBA / CH2Cl2 / 3 h / Ambient temperature
2: 1.) n-BuLi / 1.) THF, hexane, 0 deg C, 10 min, 2.) THF, hexane, RT, 1.5 h
3: 64 percent / LiCl / dimethylsulfoxide / 1.5 h / 55 °C
4: 82 percent / NaH / tetrahydrofuran; 1,2-dimethoxy-ethane / 3 h / 20 - 50 °C
5: 95 percent / LiAlH4 / diethyl ether / 2 h / Heating
6: 81 percent / TBAF / tetrahydrofuran / 18 h
View Scheme

Multi-step reaction with 6 steps
1: MCPBA / CH2Cl2 / 3 h / Ambient temperature
2: 1.) n-BuLi / 1.) THF, hexane, 0 deg C, 10 min, 2.) THF, hexane, RT, 1.5 h
3: 64 percent / LiCl / dimethylsulfoxide / 1.5 h / 55 °C
4: 82 percent / NaH / tetrahydrofuran; 1,2-dimethoxy-ethane / 3 h / 20 - 50 °C
5: 95 percent / LiAlH4 / diethyl ether / 2 h / Heating
6: 81 percent / TBAF / tetrahydrofuran / 18 h
View Scheme

Scopine Specification

Scopine, with the CAS NO.498-45-3, is a tropane alkaloid found in a variety of plants including Mandragora root, Senecio mikanoides (Delairea odorata), Scopolia carniolica, and Scopolia lurida. It is also called 1α,2β,4β,5α)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7β-ol;(1β,2α,4α,5β,7α)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol. Scopine can be prepared by the hydrolysis of scopolamine.

Physical properties about Scopine are: (1)ACD/LogP: -0.295; (2)ACD/LogD (pH 5.5): -3.23; (3)ACD/LogD (pH 7.4): -1.82; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 1.00; (7)ACD/KOC (pH 7.4): 1.00; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Molar Refractivity: 39.857 cm³; (12)Molar Volume: 120.794 cm³; (13)Polarizability: 15.801 10-24cm³; (14)Surface Tension: 46.4469985961914 dyne/cm; (15)Density: 1.285 g/cm³; (16)Flash Point: 123.928 °C; (17)Enthalpy of Vaporization: 60.366 kJ/mol; (18)Boiling Point: 281.303 °C at 760 mmHg

You can still convert the following datas into molecular structure:
(1)InChI=1S/C8H13NO2/c1-9-5-2-4(10)3-6(9)8-7(5)11-8/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8+;
(2)InChIKey=FIMXSEMBHGTNKT-RZVDLVGDSA-N;
(3)SmilesO1[C@H]2[C@H]1[C@H]1C[C@H](C[C@@H]2N1C)O;

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