CAS No.55-16-3,HYOSCINE HYDROCHLORIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	55-16-3
Name:	HYOSCINE HYDROCHLORIDE
Article Data:	1

Formula:	C₁₇H₂₁NO₄^.HCl
Molecular Weight:	339.819
Synonyms:	1aH,5aH-Tropan-3a-ol, 6b,7b-epoxy-, (-)-tropate (ester), hydrochloride (8CI);Benzeneacetic acid, a-(hydroxymethyl)-, (1a,2b,4b,5a,7b)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-ylester, hydrochloride, (aS)- (9CI);Benzeneacetic acid, a-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-ylester, hydrochloride, [7(S)-(1a,2b,4b,5a,7b)]-;(-)-Scopolamine hydrochloride;Hyoscine hydrochloride;Scopolaminehydrochloride;
EINECS:	200-225-6
Melting Point:	200°
Boiling Point:	460.3 °C at 760 mmHg
Flash Point:	232.2 °C
Solubility:	H₂O: 50 mg/mL
Appearance:	white powder
Hazard Symbols:	T+
Risk Codes:	26/27/28
Safety:	25-45
Transport Information:	UN 1544 6.1/PG 3
PSA:	62.30000
LogP:	1.65800

Synthetic route

: (2S,3S)-<1-14C,3-3H>phenylalanine

A: C16(14)CH22(3)HNO3*ClH

B: <1-14C,3-3H>hyoscyamine hydrochloride

C: <1-14C,3-3H>scopolamine hydrochloride

D: C16(14)CH20(3)HNO4*ClH

E: 5934-50-9
(-)-Atropine hydrochloride

F: 55-16-3
(-)-Scopolamine hydrochloride

Conditions

Conditions	Yield
Mechanism; Product distribution; Datura innoxia plants; (feeding experiments to study the stereochemistry of the migration of the carboxyl group);

...Expand

: 55-16-3
(-)-Scopolamine hydrochloride

: 16202-15-6
(S)-tropic acid

Conditions

Conditions	Yield
Acid hydrolysis;

Total:36 Page 1 of 1 1

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Specification

The CAS register number of (-)-Scopolamine hydrochloride is 55-16-3. It also can be called as Hyoscine hydrochloride and the systematic name about this chemical is (1S,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl 3-hydroxy-2-phenylpropanoate hydrochloride (1:1). The molecular formula about this chemical is C₁₇H₂₁NO₄^.HCl and the molecular weight is 339.81. Classification code about this chemical is Drug / Therapeutic Agent. This chemical is an alkaloid from solanaceae, especially datura and scopolia. Scopolamine and its quaternary derivatives act as antimuscarinics like atropine, but may have more central nervous system effects. Among the many uses, this chemical can be used as an anesthetic premedication in urinary incontinence. In motion sickness, this chemical can be used as an antispasmodic, and also it can be used as a mydriatic and cycloplegic.

Physical properties about (-)-Scopolamine hydrochloride are: (1)ACD/LogP: 0.76; (2)ACD/LogD (pH 5.5): -1.65; (3)ACD/LogD (pH 7.4): 0.05; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 12.15; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 51.3Å²; (12)Flash Point: 232.2 °C; (13)Enthalpy of Vaporization: 75.97 kJ/mol; (14)Boiling Point: 460.3 °C at 760 mmHg; (15)Vapour Pressure: 2.87E-09 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. When you are using it, please avoid contact with eyes. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(OC1C[C@@H]2N([C@@H](C1)[C@H]3O[C@@H]23)C)C(c4ccccc4)CO
(2)InChI: InChI=1/C17H21NO4.ClH/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;1H/t11?,12?,13-,14-,15-,16+;/m0./s1
(3)InChIKey: KXPXJGYSEPEXMF-JHCWSWNABK
(4)Std. InChI: InChI=1S/C17H21NO4.ClH/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;1H/t11?,12?,13-,14-,15-,16+;/m0./s1
(5)Std. InChIKey: KXPXJGYSEPEXMF-JHCWSWNASA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	104mg/kg (104mg/kg)	AUTONOMIC NERVOUS SYSTEM: PARASYMPATHOLYTIC	Archiv fuer Toxikologie. Vol. 29, Pg. 39, 1972.
mouse	LD50	oral	1275mg/kg (1275mg/kg)		Schweizerische Medizinische Wochenschrift. Vol. 88, Pg. 713, 1958.