Hydroquinine 4-chlorobenzoate

Base Information

Chemical Name:Hydroquinine 4-chlorobenzoate
CAS No.:113216-88-9
Molecular Formula:C27H29 Cl N2 O3
Molecular Weight:464.992
Hs Code.:
DSSTox Substance ID:DTXSID60472567
Mol file:113216-88-9.mol

Synonyms:Hydroquinine 4-chlorobenzoate;113216-88-9;O-(4-Chlorobenzoyl)hydroquinine;[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate;(1R)-((2S,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl 4-chlorobenzoate;(R)-((1S,2S,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl 4-chlorobenzoate;Dihydroquinine 4-chlorobenzoate;SCHEMBL3959572;DTXSID60472567;Hydroquinine 4-chlorobenzoate,98%;HYDROQUININE4-CHLOROBENZOATE;(R)-[(2S,4S,5R)-5-ETHYL-1-AZABICYCLO[2.2.2]OCTAN-2-YL](6-METHOXYQUINOLIN-4-YL)METHYL 4-CHLOROBENZOATE;O-(4-Chlorobenzoyl)hydroquinine, 98%;(R)-((2S,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl 4-chlorobenzoate

Suppliers and Price of Hydroquinine 4-chlorobenzoate

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Sigma-Aldrich
O-(4-Chlorobenzoyl)hydroquinine 98%
1g
$ 92.70

American Custom Chemicals Corporation
O-(4-CHLOROBENZOYL)HYDROQUININE 95.00%
1G
$ 686.05

Total 2 raw suppliers

Chemical Property of Hydroquinine 4-chlorobenzoate

Chemical Property:

Vapor Pressure:2.91E-14mmHg at 25°C
Melting Point:128-130 °C(lit.)
Refractive Index:1.639
Boiling Point:598°Cat760mmHg
PKA:9.31±0.70(Predicted)
Flash Point:315.5°C
PSA：51.66000
Density:1.28g/cm³
LogP:5.85320
XLogP3:5.9
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:7
Exact Mass:464.1866705
Heavy Atom Count:33
Complexity:670

Purity/Quality:

98%Min ^*data from raw suppliers

O-(4-Chlorobenzoyl)hydroquinine 98% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:
Safety Statements: 22-24/25

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)OC(=O)C5=CC=C(C=C5)Cl
Isomeric SMILES:CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC(=O)C5=CC=C(C=C5)Cl

Technology Process of Hydroquinine 4-chlorobenzoate

There total 2 articles about Hydroquinine 4-chlorobenzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

: 130-95-0
quinine

: 113216-88-9
(1R)-((1S,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl 4-chlorobenzoate

Guidance literature:: Multi-step reaction with 2 steps

1: H₂ / 10percent Pd/BaSO₄ / ethanol

2: 1.) LDA / 1.) THF, hexane, 10 min, 2.) THF, hexane, RT

With hydrogen; lithium diisopropyl amide; Pd-BaSO₄; In ethanol;

Reference yield:

: 522-66-7
dihydroquinine

: 122-01-0
4-chloro-benzoyl chloride

: 113216-88-9
(1R)-((1S,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl 4-chlorobenzoate

Guidance literature:: With lithium diisopropyl amide; Yield given. Multistep reaction; 1.) THF, hexane, 10 min, 2.) THF, hexane, RT;

Reference yield: 97.0%

: 81745-83-7
pyridin-2-ylzinc(ll) bromide

: 113216-88-9
(1R)-((1S,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl 4-chlorobenzoate

: 1257239-74-9
(1R)-((1S,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl 4-(pyridin-2-yl)benzoate

Guidance literature:: With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; XPhos; In tetrahydrofuran; at 65 ℃; for 1h; Inert atmosphere;
DOI:10.1021/jo1018798