Hydroquinidine 4-chlorobenzoate

Name: Hydroquinidine 4-chlorobenzoate
Brand: ChemScene
Availability: InStock
Rating: 5 (1 reviews)

CAS No. 113162-02-0
Cat. No. CS-0104986
Molecule weight464.98
Purity≥98%
MDL No.MFCD00151148

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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Hydroquinidine 4-chlorobenzoate|CS-0104986

Structure of 113162-02-0

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General Information

CAS No. 113162-02-0
Cat. No. CS-0104986
Purity ≥98%
MDL No. MFCD00151148
Storage 4°C, protect from light, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₂₇H₂₉ClN₂O₃
Molecular Weight 464.98
Synonym(s) Dihydroquinine 4-Chlorobenzoate
SMILES CC[C@H]1[C@@]2([H])CC[N@@](C1)[C@]([C@@H](OC(C3=CC=C(C=C3)Cl)=O)C4=CC=NC5=CC=C(OC)C=C54)([H])C2

Description

Hydroquinidine 4-chlorobenzoate features a stable, bench-ready crystalline form with enhanced solubility in organic media. This salt form integrates the alkaloid core with a chlorinated benzoate counterion, improving handling and compatibility in synthetic workflows. Ideal for pharmaceutical intermediates requiring precise stereochemical integrity and robust stability under standard conditions.

Application

Hydroquinidine 4-chlorobenzoate serves as a crystalline salt form of hydroquinidine, offering enhanced stability and solubility for pharmaceutical applications. It functions as a chiral auxiliary in asymmetric synthesis and facilitates the construction of complex alkaloid scaffolds. The 4-chlorobenzoate moiety enhances crystallization behavior and purification efficiency, enabling reliable handling in medicinal chemistry workflows.

Synthesis

Route1
- In-stock
  
  1435-55-8
- 122-01-0
- ~77%
- In-stock
  
  113162-02-0
References
- Mohar, Barbara; Baudoux, Jerome; Plaquevent, Jean-Christophe; Cahard, Dominique Angewandte Chemie - International Edition, 2001 , vol. 40, # 22 p. 4214 - 4216
Route2
- In-stock
  
  56-54-2
- ~%
- In-stock
  
  113162-02-0
References
- Russian Journal of Organic Chemistry, , vol. 30, # 11.1 p. 1735 - 1740 Zhurnal Organicheskoi Khimii, , vol. 30, # 11 p. 1650 - 1655

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H315-H319-H335
Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 51.66
LogP 5.9153
H_Acceptors 5
H_Donors 0
Rotatable_Bonds 6

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Hydroquinidine 4-chlorobenzoate

CAS No. 113162-02-0

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