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Basic Information
CAS No.: 500-55-0
Name: APOATROPINE
Article Data: 12
Molecular Structure:
Molecular Structure of 500-55-0 (APOATROPINE)
Formula: C17H21 N O2
Molecular Weight: 271.359
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
Density: 1.13g/cm3
Melting Point: 62°
Boiling Point: 389.1°Cat760mmHg
Flash Point: 136.5°C
Risk Codes: 26/28
Safety: Poison by ingestion and intraperitoneal routes. See also ESTERS. When heated to decomposition it emits toxic fumes of NOx. An antispasmodic agent.
PSA: 29.54000
LogP: 2.80610
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Chemistry


IUPAC Name: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate 
Molecular Weight: 271.35414 g/mol
Molecular Formula: C17H21NO2 
Density: 1.13 g/cm3 
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  
 

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 .

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 

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.