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2-((4-Chlorophenyl)(piperidin-4-yloxy)methyl)pyridine 4-nitrobenzoate - 99%, high purity , CAS No.161558-45-8

COA

Grade & Purity:

≥99%

Cas Number: 161558-45-8
Molecular Weight: 469.93
MDL number: MFCD19105231
PubChem CID: 70700323
PubChem SID: 504771977

In stock

Item Number

C305088

Grouped product items
SKU	Size	Availability	Price
C305088-1g	1g	3	$64.90
C305088-5g	5g	3	$222.90
C305088-25g	25g	3	$778.90
C305088-100g	100g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$2,507.90

Basic Description

Synonyms	161558-45-8 \| 2-((4-Chlorophenyl)(piperidin-4-yloxy)methyl)pyridine 4-nitrobenzoate \| 4-[(4-Chlorophenyl)-2-pyridylmethoxy]piperidine p-nitrobenzoic acid salt \| 2-[(4-chlorophenyl)-piperidin-4-yloxymethyl]pyridine;4-nitrobenzoic acid \| 2-((4-Chlorophenyl)(piperid
Specifications & Purity	≥99%
Storage Temp	Store at 2-8°C,Desiccated
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	4-[(4-Chlorophenyl)-2-pyridylmethoxy]piperidine p-nitrobenzoic acid salt is an intermediate in the synthesis of Bepotastine besylate , a non-sedating H1-antagonist that has anti-inflammatory activity.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Nitrobenzoic acids and derivatives
Alternative Parents	Benzoic acids Benzylethers Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Pyridines and derivatives Aryl chlorides Piperidines Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Carboxylic acids Dialkyl ethers Dialkylamines Organic oxides Organochlorides Organic salts Hydrocarbon derivatives Organic cations
Molecular Framework	Not available
Substituents	Nitrobenzoate - Benzoic acid - Benzylether - Nitrobenzene - Nitroaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Pyridine - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Dialkyl ether - Secondary aliphatic amine - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Secondary amine - Amine - Organic salt - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
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	504771977
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504771977
IUPAC Name	2-[(4-chlorophenyl)-piperidin-4-yloxymethyl]pyridine;4-nitrobenzoic acid
INCHI	InChI=1S/C17H19ClN2O.C7H5NO4/c18-14-6-4-13(5-7-14)17(16-3-1-2-10-20-16)21-15-8-11-19-12-9-15;9-7(10)5-1-3-6(4-2-5)8(11)12/h1-7,10,15,17,19H,8-9,11-12H2;1-4H,(H,9,10)
InChIKey	UQSUJCNJGVBZCU-UHFFFAOYSA-N
Smiles	C1CNCCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3.C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]
Isomeric SMILES	C1CNCCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3.C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]
PubChem CID	70700323
Molecular Weight	469.93

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

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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4 results found

Lot Number	Certificate Type	Date	Item
C2222343	Certificate of Analysis	Jan 13, 2025	C305088
C2222355	Certificate of Analysis	Jan 13, 2025	C305088
C2222359	Certificate of Analysis	Jan 13, 2025	C305088
C2222565	Certificate of Analysis	Jan 13, 2025	C305088

Chemical and Physical Properties

Solubility	DMSO (Slightly), Methanol (Slightly)
Melt Point(°C)	238-240°C
Molecular Weight	469.900 g/mol
XLogP3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	469.14 Da
Monoisotopic Mass	469.14 Da
Topological Polar Surface Area	117.000 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	491.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	2

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