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Quinine benzoate

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Name

Quinine benzoate

EINECS 212-026-1
CAS No. 750-88-9 Density N/A
PSA 60.89000 LogP 5.33440
Solubility N/A Melting Point N/A
Formula C20H24N2O2.C7H6O2 Boiling Point 495.9 °C at 760 mmHg
Molecular Weight 446.54 Flash Point 253.7 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 750-88-9 (Quinine benzoate) Hazard Symbols Xi
Synonyms

(S)-[(5R,7S)-5-Ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol benzoate;(8alpha,9R)-6'-methoxycinchonan-9-ol benzoate (1:1);

 

Quinine benzoate Specification

The Quinine benzoate with the cas number 750-88-9 is also called (8alpha,9R)-6'-methoxycinchonan-9-ol benzoate (1:1). The IUPAC name is benzoic acid; (S)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol. Its EINECS registry number is 212-026-1. The molecular formula is C20H24N2O2.C7H6O2.

The properties of the chemical are: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.35; (4)ACD/LogD (pH 7.4): 1.6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.48; (7)ACD/KOC (pH 5.5): 1.45; (8)ACD/KOC (pH 7.4): 25.45; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 34.59 Å2; (13)Enthalpy of Vaporization: 80.41 kJ/mol; (14)Vapour Pressure: 1.19×10-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccccc1.O(c4cc1c(nccc1[C@@H](O)[C@H]2N3CCC(C2)[C@@H](/C=C)C3)cc4)C
(2)InChI: InChI=1/C20H24N2O2.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-5H,(H,8,9)/t13-,14?,19-,20+;/m0./s1
(3)InChIKey: AQHKBFWCAHXPDT-YYQSSQEEBS

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