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Basic Information
CAS No.: 509-20-6
Name: ACONINE
Article Data: 6
Molecular Structure:
Molecular Structure of 509-20-6 (ACONINE)
Formula: C25H41 N O9
Molecular Weight: 499.602
Synonyms: Aconine(6CI,7CI); 11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine,aconitane-3,8,13,14,15-pentol deriv.; Jesaconine
Density: 1.42g/cm3
Melting Point: 129-131ºC
Boiling Point: 626.1°Cat760mmHg
Flash Point: 332.4°C
Safety: Poison by intravenous route. When heated to decomposition it emits toxic fumes of NOx. An antipyretic agent.
PSA: 141.31000
LogP: -1.84950
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  • Aconine

  • Casno:

    509-20-6

    Aconine

    Min.Order: 0 Metric Ton

    FOB Price:  USD $ 0.0-0.0

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Chemistry


Molecular Weight: 499.59434 g/mol
Molecular Formula: C25H41NO9
Density: 1.42 g/cm3
Boiling Point: 626.1 °C at 760 mmHg
Flash Point: 332.4 °C  
Index of Refraction: 1.623
Molar Refractivity: 123.86 cm3
Molar Volume: 350.9 cm3
Polarizability: 49.1*10-24 cm3
Surface Tension: 68.5 dyne/cm 
Enthalpy of Vaporization: 106.23 kJ/mol
Vapour Pressure: 2.67E-18 mmHg at 25 °C 
XLogP3-AA: -2.5
H-Bond Donor: 5
H-Bond Acceptor: 10
Rotatable Bond Count: 6
Exact Mass: 499.278132
MonoIsotopic Mass: 499.278132
Topological Polar Surface Area: 141
Heavy Atom Count: 35
Complexity: 878
Defined Atom StereoCenter Count: 6
Undefined Atom StereoCenter Count: 9
Canonical SMILES: CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC
Isomeric SMILES: CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@]6(C([C@@H]5[C@@]4(C(C6OC)O)O)O)O)C(CC2O)OC)OC)COC
InChIKey: SQMGCPHFHQGPIF-RCXDTZIBSA-N

Toxicity Data With Reference

1.    

ivn-mus LD50:117 mg/kg

     YHHPAL    Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal. 19 (1984),641.
2.    

ivn-cat LD50:400 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 5 (1955),324.
3.    

ivn-gpg LD50:275 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 5 (1955),324.

Safety Profile

Poison by intravenous route. When heated to decomposition it emits toxic fumes of NOx. An antipyretic agent.

Specification

 Aconine (CAS NO.509-20-6) is also called (15S,16S)-20-Ethyl-1α,6α,16-trimethoxy-4-(methoxymethyl)aconitane-3α,8β,13β,14α,15-pentol ; 20-Ethyl-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitane-3α,8,13,14α,15α-pentol . Aconine (CAS NO.509-20-6) is moderate toxic. It is flammable. It will emit toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry.