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Netupitant metabolite N-desmethyl Netupitant - ≥98%, high purity , CAS No.290296-72-9

COA

Grade & Purity:

≥98%

Cas Number: 290296-72-9
Molecular Weight: 564.57
PubChem CID: 9915918

In stock

Item Number

N768913

Grouped product items
SKU	Size	Availability	Price	Qty
N768913-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,535.90

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Metabolite (5307)

Basic Description

Specifications & Purity	≥98%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	N-desmethyl Netupitant is a metabolite of Netupitant.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazinanes
    - Subclass Piperazines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazinanes
Subclass	Piperazines
Intermediate Tree Nodes	Not available
Direct Parent	Pyridinylpiperazines
Alternative Parents	Phenylpyridines N-arylpiperazines Trifluoromethylbenzenes Phenylacetamides Phenylpropanes Dialkylarylamines Toluenes Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Tertiary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Alkyl fluorides Hydrocarbon derivatives Organofluorides Carbonyl compounds Organic oxides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	4-phenylpyridine - Pyridinylpiperazine - N-arylpiperazine - Trifluoromethylbenzene - Phenylacetamide - Phenylpropane - Dialkylarylamine - Aminopyridine - Toluene - Monocyclic benzene moiety - Pyridine - Imidolactam - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary amine - Azacycle - Carboxylic acid derivative - Secondary aliphatic amine - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Alkyl fluoride - Organic nitrogen compound - Organic oxide - Alkyl halide - Amine - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
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

IUPAC Name	2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-ylpyridin-3-yl]propanamide
INCHI	InChI=1S/C29H30F6N4O/c1-18-7-5-6-8-22(18)23-16-25(39-11-9-36-10-12-39)37-17-24(23)38(4)26(40)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17,36H,9-12H2,1-4H3
InChIKey	SRVSDBHUBFLSFE-UHFFFAOYSA-N
Smiles	CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCNCC4
Isomeric SMILES	CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCNCC4
PubChem CID	9915918
Molecular Weight	564.57

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	564.600 g/mol
XLogP3	6.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	564.232 Da
Monoisotopic Mass	564.232 Da
Topological Polar Surface Area	48.500 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	836.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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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