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Apoatropine

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Name

Apoatropine

EINECS
CAS No. 500-55-0 Density 1.13g/cm3
Solubility Melting Point
Formula C17H21 N O2 Boiling Point 389.1°Cat760mmHg
Molecular Weight 271.39 Flash Point 136.5°C
Transport Information Appearance
Safety Poison by ingestion and intraperitoneal routes. See also ESTERS. When heated to decomposition it emits toxic fumes of NOx. An antispasmodic agent. Risk Codes
Molecular Structure Molecular Structure of 500-55-0 (Benzeneacetic acid, a-methylene-,(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester) Hazard Symbols
Synonyms

1aH,5aH-Tropan-3a-ol, atropate (ester) (8CI); Apoatropine (6CI,7CI); Benzeneacetic acid, a-methylene-,8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo-; Apoatropin; Apohyoscyamin;Apohyoscyamine; Atropamin; Atropamine; Atropyltropeine

 

Apoatropine Chemical Properties


IUPAC Name: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate 
Molecular Weight: 271.35414 g/mol
Molecular Formula: C17H21NO
Density: 1.13 g/cm
Melting Point: 62 °C
Boiling Point: 389.1 °C at 760 mmHg 
Flash Point: 136.5 °C
Vapour Pressure: 2.93E-06 mmHg at 25°C
EINECS: 207-906-7
Index of Refraction: 1.571
Molar Refractivity: 78.81 cm3
Molar Volume: 239.5 cm3
Polarizability: 31.24*10-24cm3
Surface Tension: 43.8 dyne/cm 
Enthalpy of Vaporization: 63.84 kJ/mol 
XLogP3-AA: 3.6
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Exact Mass: 271.157229
MonoIsotopic Mass: 271.157229
Topological Polar Surface Area: 29.5
Heavy Atom Count: 20
Complexity: 373
InChI: InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3
InChIKey: WPUIZWXOSDVQJU-UHFFFAOYSA-N
Synonyms of Apoatropine (CAS NO.500-55-0): Atropyltropeine ; Atropamine ; Apohyoscyamine ; 1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, atropate ; 1-alpha-h,5-alpha-h-tropan-3-alpha-ol,atropate(ester) ; 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl atropate ; alpha-methylene-benzeneaceticaci8-methyl-8-azabicyclo(3.2.1)oct-3-yles  
 

Apoatropine Toxicity Data With Reference

1.    

orl-mus LD50:160 mg/kg

    MEIEDD    Merck Index. 11 (1989),117.
2.    

ipr-mus LD50:10,400 µg/kg

    NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) PB85-203544 .

Apoatropine Safety Profile

Poison by ingestion and intraperitoneal routes. See also ESTERS. When heated to decomposition it emits toxic fumes of NOx. An antispasmodic agent.
Risk Statements: 26/28
R26/28: Very toxic by inhalation and if swallowed
Safety Statements: 25-45 
S25: Avoid contact with eyes
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible)
RIDADR: 1544 

Apoatropine Specification

 Apoatropine (CAS NO.500-55-0) is high toxic. It is flammable. It will produce toxic fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Keep Apoatropine (CAS NO.500-55-0) separate from raw materials of food.

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