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Hydroquinidine 4-chlorobenzoate - 98%, high purity , CAS No.113162-02-0

COA

Grade & Purity:

≥98%

Cas Number: 113162-02-0
Molecular Weight: 465
MDL number: MFCD00151148
PubChem CID: 16212138
PubChem SID: 488199144

In stock

Item Number

H472205

Grouped product items
SKU	Size	Availability	Price	Qty
H472205-1g	1g	5	$133.90
H472205-5g	5g	2	$464.90

Basic Description

Synonyms	DTXSID90583559 \| Hydroquinidine 4-chlorobenzoate, 98% \| J-002905 \| [(S)-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate \| Hydroquinidine 4-chlorobenzoate \| TXVNNFDXQZFMBQ-XHYUFEOFSA-N \| (S)-((2R,4S,5S)-5
Specifications & Purity	≥98%
Legal Information	经 Rhodia Pharma Solutions 授权销售。

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Alkaloids and derivatives
  - Class Cinchona alkaloids

Kingdom	Organic compounds
Superclass	Alkaloids and derivatives
Class	Cinchona alkaloids
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Cinchona alkaloids
Alternative Parents	4-halobenzoic acids and derivatives Quinolines and derivatives Benzoic acid esters Quinuclidines Anisoles Benzoyl derivatives Alkyl aryl ethers Aralkylamines Chlorobenzenes Pyridines and derivatives Piperidines Aryl chlorides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Cinchonan-skeleton - Benzoate ester - Quinoline - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzoic acid or derivatives - Anisole - Benzoyl - Quinuclidine - Alkyl aryl ether - Chlorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Piperidine - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Ether - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Amine - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organochloride - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as cinchona alkaloids. These are alkaloids structurally characterized by the presence of the cinchonan skeleton, which consists of a quinoline linked to an azabicyclo[2.2.2]octane moiety.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

Pubchem Sid	488199144
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488199144
IUPAC Name	[(S)-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate
INCHI	InChI=1S/C27H29ClN2O3/c1-3-17-16-30-13-11-19(17)14-25(30)26(33-27(31)18-4-6-20(28)7-5-18)22-10-12-29-24-9-8-21(32-2)15-23(22)24/h4-10,12,15,17,19,25-26H,3,11,13-14,16H2,1-2H3/t17-,19+,25-,26+/m1/s1
InChIKey	TXVNNFDXQZFMBQ-XHYUFEOFSA-N
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
WGK Germany	3
Molecular Weight	465
Reaxy-Rn	48641439
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=48641439&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

4 results found

Lot Number	Certificate Type	Date	Item
D23141977	Certificate of Analysis	Mar 07, 2023	H472205
D23142073	Certificate of Analysis	Mar 07, 2023	H472205
D23142132	Certificate of Analysis	Mar 07, 2023	H472205
D23142006	Certificate of Analysis	Mar 07, 2023	H472205

Chemical and Physical Properties

Specific Rotation[α]	[α]26/D −73°, c = 1 in ethanol
Melt Point(°C)	102-105 °C
Molecular Weight	465.000 g/mol
XLogP3	5.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	464.187 Da
Monoisotopic Mass	464.187 Da
Topological Polar Surface Area	51.700 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	670.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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