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8064-38-8

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Basic Information
CAS No.: 8064-38-8
Name: togal
Molecular Structure:
Molecular Structure of 8064-38-8 (togal)
Formula: C20H24N2O2•C9H8O4•C6H5O7•2ClH•3Li
Molecular Weight: 786.47
Synonyms: togal
Boiling Point: 495.9oC at 760 mmHg
Flash Point: 253.7oC
Safety: Moderately toxic by ingestion. An experimental teratogen. When heated to decomposition it emits toxic fumes of NOx, Li, and HCl.
PSA: 249.81000
LogP: 0.77260
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Chemistry

Product Name: Togal (CAS NO.8064-38-8)


Molecular Formula: C35H39Cl2Li3N2O13
Molecular Weight: 787.4188g/mol
Mol File: 8064-38-8.mol
Boiling point: 495.9 °C at 760 mmHg
Flash Point: 253.7 °C
Enthalpy of Vaporization: 80.41 kJ/mol
Vapour Pressure:  1.19E-10 mmHg at 25°C 
XLogP3-AA:
H-Bond Donor: 5
H-Bond Acceptor: 15
Structure Descriptors of Togal (CAS NO.8064-38-8):
  IUPAC Name: trilithium; 2-acetyloxybenzoic acid;(5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl)-(6-methoxyquinolin-4-yl)methanol; 2-hydroxypropane-1,2,3-tricarboxylate; dihydrochloride
  Canonical SMILES: [Li+].[Li+].[Li+].CC(=O)OC1=CC=CC=C1C(=O)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.Cl.Cl
  InChI: InChI=1S/C20H24N2O2.C9H8O4.C6H8O7.2ClH.3Li/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-5H,1H3,(H,11,12);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H;;;/q;;;;;3*+1/p-3 
  InChIKey: BJYYYLVNIDZUEL-UHFFFAOYSA-K

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo oral 500mg/kg (500mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 24, Pg. 1305, 1974.

Safety Profile

Moderately toxic by ingestion. An experimental teratogen. When heated to decomposition it emits toxic fumes of NOx, Li, and HCl.

Specification

 Togal ,its CAS NO. is 8064-38-8,the synonyms is Cinchonan-9-ol, 6'-methoxy-, dihydrochloride, (8-alpha,9R)-, mixt. with 2-(acetyloxy)benzoic acid and 2-hydroxy-1,2,3-propanetricarboxylic acid, trilithium salt .