Name: Scopolamine butylbromide
SKU: 149-64-4

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Basic Information

Molecular Structure:
CAS No.:	149-64-4
Name:	Scopolamine butylbromide

Formula:	C₂₁H₃₀NO₄.Br
Molecular Weight:	440.377
Synonyms:	1aH,5aH-Tropanium, 8-butyl-6b,7b-epoxy-3a-hydroxy-,bromide, (-)-tropate (8CI);3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane,9-butyl-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, bromide, (1a,2b,4b,5a,7b)- (9CI);N-Butylscopolammonium bromide (6CI,7CI);(-)-Scopolaminebutylbromide;N-Butylhyoscinium bromide;N-Butylscopolaminium bromide;
EINECS:	205-744-1
Melting Point:	142-144 °C
Solubility:	Water: 50 mg/mL
Appearance:	White crystalline solid
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	59.06000
LogP:	-0.80420

Synthetic route

: 74-83-9
methyl bromide

: 14861-14-4
N-butylscopolamine

: 149-64-4
hyoscine-N-butyl bromide

Conditions

Conditions	Yield
In acetonitrile Ambient temperature;

: 109-65-9
1-bromo-butane

(-)-scopolamine: (-)-scopolamine

A: 149-64-4
hyoscine-N-butyl bromide

B 8anti-butyl-8syn-methyl-epimer/s(ic): 8anti-butyl-8syn-methyl-epimer/s(ic)

Conditions

Conditions	Yield
With acetonitrile

...Expand

: 149-64-4
hyoscine-N-butyl bromide

: (2R,4S)-9-butyl-7-hydroxy-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium bromide

Conditions

Conditions	Yield
With sodium methylate In methanol at 40℃; for 3h;	64%

: 547-58-0
methyl orange

: 149-64-4
hyoscine-N-butyl bromide

: L-hyoscine butyl bromide, complex with methyl orange

Conditions

Conditions	Yield
With CH3COONa buffer; acetic acid In water pH 4.20;

: 480-68-2
dilituric acid

: 149-64-4
hyoscine-N-butyl bromide

: N-butyl-scopolamine 5-nitrobarbiturate (1:1)

Conditions

Conditions	Yield
In ethanol; water for 0.25h;

: 149-64-4
hyoscine-N-butyl bromide

: (2R,4S)-7-(((S)-3-acetoxy-2-phenylpropanoyl-1-14C)oxy)-9-butyl-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium bromide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium methylate / methanol / 3 h / 40 °C 2: chloroform / 5 h / 40 °C View Scheme

: 149-64-4
hyoscine-N-butyl bromide

: [14C]-[7(S)-(1α,2β,4β,5α,7β)]-9-butyl-7-(3-hydroxy-1-oxo-2-phenyl-propoxy)-9-methyl-3-oxa-9-azatricylco[3.3.1.02,4]nonane bromide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: sodium methylate / methanol / 3 h / 40 °C 2: chloroform / 5 h / 40 °C 3: hydrogenchloride / water View Scheme

: 149-64-4
hyoscine-N-butyl bromide

: 498-45-3
scopine

Conditions

Conditions	Yield
With ruthenium trichloride; potassium metaperiodate; diperiodatocuprate(III) dihydrate; water; potassium nitrate; potassium hydroxide at 28℃; for 6h; Kinetics; Catalytic behavior; Concentration; Temperature; Inert atmosphere;

Raw Materials

14861-14-4

109-65-9

74-83-9

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Specification

The Scopolamine-n-butyl bromide with CAS registry number of 149-64-4 is also known as 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane,9-butyl-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, bromide, (1a,2b,4b,5a,7b)- (9Cl). The systematic name is 1-alpha-H,5-alpha-H-Tropanium, 8-butyl-6-beta,7-beta-epoxy-3-alpha-hydroxy-, bromide, (-)-tropate. It belongs to product categories of Miscellaneous; Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals; Acetylcholine Receptor. Its EINECS registry number is 205-744-1. In addition, the formula is C₂₁H₃₀NO₄.Br and the molecular weight is 440.37. This chemical is a white crystalline solid and should be stored in sealed containers in cool, dry place. Besides, this chemical is a extracted from dried flowers of datura metm L and used as pharmaceutical raw material. It will be harmful if swallowed.

Physical properties about Scopolamine-n-butyl bromide are: (1)#H bond acceptors: 5; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 9; (4)Polar Surface Area: 59.06Å²; (5)Rotatable Bond Count: 8; (6)Exact Mass: 439.135821; (7)MonoIsotopic Mass: 439.135821; (8)Topological Polar Surface Area: 59.1; (9)Heavy Atom Count: 27; (10)Complexity: 500; (11)Defined Atom StereoCenter Count: 3; (12)Undefined Atom StereoCenter Count: 2; (13)Covalently-Bonded Unit Count: 2.

You can still convert the following datas into molecular structure:
1. SMILES: [Br-].OC[C@H](c1ccccc1)C(=O)O[C@@H]2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)[N+]3(C)CCCC
2. InChI: InChI=1/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1
3. InChIKey: HOZOZZFCZRXYEK-INRBTMLCBV
4. Std. InChI: InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1
5. Std. InChIKey: HOZOZZFCZRXYEK-GSWUYBTGSA-M

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
guinea pig	LD50	subcutaneous	155mg/kg (155mg/kg)		Archives Internationales de Pharmacodynamie et de Therapie. Vol. 137, Pg. 375, 1962. Link to PubMed
mammal (species unspecified)	LD50	intraperitoneal	65mg/kg (65mg/kg)		Farmaco, Edizione Scientifica. Vol. 39, Pg. 3, 1984. Link to PubMed
mammal (species unspecified)	LD50	oral	750mg/kg (750mg/kg)		Farmaco, Edizione Scientifica. Vol. 39, Pg. 3, 1984. Link to PubMed
mammal (species unspecified)	LD50	subcutaneous	155mg/kg (155mg/kg)		Farmaco, Edizione Scientifica. Vol. 39, Pg. 3, 1984. Link to PubMed
mouse	LD50	intraperitoneal	65mg/kg (65mg/kg)		United States Patent Document. Vol. #4558054,
mouse	LD50	intravenous	10300ug/kg (10.3mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Oyo Yakuri. Pharmacometrics. Vol. 5, Pg. 581, 1971.
mouse	LD50	oral	1170mg/kg (1170mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Therapie. Vol. 14, Pg. 1096, 1959. Link to PubMed
mouse	LD50	subcutaneous	243mg/kg (243mg/kg)		Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 18, Pg. 217, 1983.
rat	LD50	intraduodenal	180mg/kg (180mg/kg)		Archives Internationales de Pharmacodynamie et de Therapie. Vol. 180, Pg. 155, 1969.
rat	LD50	intravenous	24mg/kg (24mg/kg)	SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE AUTONOMIC NERVOUS SYSTEM: "SMOOTH MUSCLE RELAXANT (MECHANISM UNDEFINED, SPASMOLYTIC)"	Oyo Yakuri. Pharmacometrics. Vol. 23, Pg. 461, 1982.
rat	LD50	oral	1040mg/kg (1040mg/kg)		Archives Internationales de Pharmacodynamie et de Therapie. Vol. 180, Pg. 155, 1969.
rat	LD50	subcutaneous	450mg/kg (450mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 4, Pg. 341, 1954.

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