Name: Scopolamine
SKU: 51-34-3

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Basic Information

Molecular Structure:
CAS No.:	51-34-3
Name:	Scopolamine
Article Data:	21

Formula:	C₁₇H₂₁NO₄
Molecular Weight:	303.35
Synonyms:	(-)-Hyoscine;(-)-Scopolamine;6,7-Epoxytropinetropate;9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol (-)-tropate;Hyoscine;Scopine (-)-tropate;l-Scopolamine;
EINECS:	200-090-3
Density:	1.313 g/cm³
Melting Point:	59 °C
Boiling Point:	460.313 °C at 760 mmHg
Flash Point:	232.189 °C
Solubility:	95g/L(15 oC)
Appearance:	White crystalline powder
Hazard Symbols:	T+
Risk Codes:	26/27/28
Safety:	25-45
PSA:	62.30000
LogP:	0.85600

Synthetic route

: 605-65-2
5-(dimethylamino)naphth-1-ylsulfonyl chloride

: 51-34-3
(S)-3-hydroxy-2-phenyl-propionic acid 9-methyl-(1rN,2tH,4tH,5cN)-3-oxa-9-aza-tricyclo[3.3.1.02,4]non-7t-yl ester

: 64492-75-7
(S)-3-hydroxy-2-phenyl-propionic acid 9-(5-dimethylamino-naphthalene-1-sulfonyl)-(1rN,2tH,4tH,5cN)-3-oxa-9-aza-tricyclo[3.3.1.02,4]non-7t-yl ester

Raw Materials

17659-49-3

30286-75-0

Downstream Products

17659-49-3

101-31-5

487-27-4

498-45-3

492-38-6

529-64-6

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- China (Mainland)(82)
- India(1)
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History

Scopolamine is extracted from plant by German chemists in 1881 .Scopolamine was one of the active ingredients in Asthmador,It is claimed to combat asthma and bronchitis in the 1950s and 60's.It was used from the 1940s to the 1960s to put mothers in labor into a kind of "twilight sleep" that did not stop pain, but merely eliminated the memory of pain by attacking the brain functions responsible for self-awareness and self-control. Often, it can cause a kind of psychosis, followed by post-traumatic stress-like memories in thousands of new mothers.Before November 1990 Scopolamine was an ingredient used in some over-the-counter sleep aids in the United States.

Consensus Reports

EPA Genetic Toxicology Program.

Specification

The Benzeneacetic acid, a-(hydroxymethyl)-, (1a,2b,4b,5a,7b)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-ylester, (aS)-, with the CAS registry number 51-34-3, is also known as 6beta,7beta-Epoxy-1alpha,5alpha-tropan-3alpha-ol. Its EINECS number is 200-090-3. This chemical's molecular formula is C₁₇H₂₁NO₄ and molecular weight is 303.35. What's more, its systematic name is (1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate. Its classification codes are: (1)Adjuvants, anesthesia; (2)Autonomic Agents; (3)Central Nervous System Agents; (4)Cholinergic Agents; (5)Cholinergic Antagonists; (6)Drug / Therapeutic Agent; (7)Human Data; (8)Muscarinic antagonists; (9)Mutation data; (10)Mydriatics; (11)Neurotransmitter Agents; (12)Peripheral Nervous System Agents; (13)Reproductive Effect. This chemical can be administered orally, subcutaneously, opthalmically and intravenously, as well as via a transdermal patch. It is a tropane alkaloid drug with muscarinic antagonist effects. It has a number of uses in medicine.

Physical properties of Benzeneacetic acid, a-(hydroxymethyl)-, (1a,2b,4b,5a,7b)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-ylester, (aS)- 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): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (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: 62.3 Å²; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 80.443 cm³; (15)Molar Volume: 230.953 cm³; (16)Polarizability: 31.89×10^-24cm³; (17)Surface Tension: 56.39 dyne/cm; (18)Density: 1.313 g/cm³; (19)Flash Point: 232.189 °C; (20)Enthalpy of Vaporization: 75.966 kJ/mol; (21)Boiling Point: 460.313 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is very toxic by inhalation, in contact with skin and if swallowed. You must avoid contact with eyes. In case of accident or if you feel unwell, you need seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: OC[C@H](c1ccccc1)C(=O)O[C@@H]2C[C@H]3N(C)[C@@H](C2)[C@@H]4O[C@H]34
(2)Std. 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
(3)Std. InChIKey: STECJAGHUSJQJN-FWXGHANASA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
human	TDLo	intramuscular	4ug/kg (0.004mg/kg)	SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS"	"Possible Long-Term Health Effects of Short-Term Exposure to Chemical Agents," National Research Council, 3 vols., Washington, DC, National Academy Press, 1982-85Vol. 1, Pg. L1, 1982.
human	TDLo	subcutaneous	2ug/kg (0.002mg/kg)	BRAIN AND COVERINGS: CHANGES IN SURFACE EEG BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: EXCITEMENT	Journal of Pharmacology and Experimental Therapeutics. Vol. 137, Pg. 133, 1962.
man	TDLo	intramuscular	24ug/kg (0.024mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS"	Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 32, Pg. 250, 1973.
man	TDLo	subcutaneous	14ug/kg (0.014mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: ATAXIA	American Journal of Psychiatry. Vol. 141, Pg. 1010, 1984.
mouse	LD50	intraperitoneal	400mg/kg (400mg/kg)	SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: EXCITEMENT BEHAVIORAL: IRRITABILITY	Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 1727, 1971.
mouse	LD50	intravenous	100mg/kg (100mg/kg)		Journal of Medicinal Chemistry. Vol. 26, Pg. 1772, 1983.
mouse	LD50	oral	1275mg/kg (1275mg/kg)	BEHAVIORAL: TREMOR BEHAVIORAL: REGIDITY	Archives Internationales de Pharmacodynamie et de Therapie. Vol. 134, Pg. 255, 1961.
mouse	LD50	subcutaneous	1700mg/kg (1700mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 56, Pg. 85, 1936.
rabbit	LDLo	intravenous	50mg/kg (50mg/kg)		"Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
rabbit	LDLo	subcutaneous	75mg/kg (75mg/kg)		"Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
rat	LD50	oral	2650mg/kg (2650mg/kg)		Farm Chemicals Handbook. Vol. -, Pg. C272, 1991.
women	TDLo	subcutaneous	13ug/kg (0.013mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: ATAXIA	American Journal of Psychiatry. Vol. 141, Pg. 1010, 1984.

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History

Consensus Reports

Specification