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MRS2159 , CAS No.M612043, Antagonist of P2X1

COA

Grade & Purity:

Moligand™

PubChem CID: 5052387

In stock

Item Number

M612043

Grouped product items
SKU	Size	Availability	Price	Qty
M612043-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,334.90
M612043-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,000.90

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P2X1 Antagonist (6)

Basic Description

Synonyms	4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzoic acid \| Q27454060 \| 4-[(E)-{4-Formyl-5-Hydroxy-6-Methyl-3-[(Phosphonooxy)methyl]pyridin-2-Yl}diazenyl]benzoic Acid \| FOBISIN101 \| 4-(4-Formyl-5-hydroxy-6-methyl-3-phosphono
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	ANTAGONIST
Mechanism of action	Antagonist of P2X1

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyridines and derivatives
    - Subclass Pyridine carboxaldehydes

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Pyridine carboxaldehydes
Intermediate Tree Nodes	Not available
Direct Parent	Pyridoxals and derivatives
Alternative Parents	Benzoic acids Benzoyl derivatives Monoalkyl phosphates Methylpyridines Hydroxypyridines Aryl-aldehydes Vinylogous acids Heteroaromatic compounds Azo compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyridoxal - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Methylpyridine - Hydroxypyridine - Monoalkyl phosphate - Aryl-aldehyde - Monocyclic benzene moiety - Organic phosphoric acid derivative - Phosphoric acid ester - Benzenoid - Alkyl phosphate - Heteroaromatic compound - Vinylogous acid - Azo compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Aldehyde - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyridoxals and derivatives. These are compounds containing a pyridoxal moiety, which consists of a pyridine ring substituted at positions 2,3,4, and 5 by a methyl group, a hydroxyl group, a carbaldehyde group, and a hydroxymethyl group, respectively.
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

Associated Targets(Human)

P2RX1 Tchem P2X purinoceptor 1 (0 Activities)

Discover Target: P2RX1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Names and Identifiers

IUPAC Name	4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzoic acid
INCHI	InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)
InChIKey	NPBWMMRUXMTIRC-UHFFFAOYSA-N
Smiles	O=Cc1c(COP(=O)(O)O)c(N=Nc2ccc(cc2)C(=O)O)nc(c1O)C
Isomeric SMILES	CC1=C(C(=C(C(=N1)N=NC2=CC=C(C=C2)C(=O)O)COP(=O)(O)O)C=O)O
PubChem CID	5052387

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	395.260 g/mol
XLogP3	0.600
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	395.052 Da
Monoisotopic Mass	395.052 Da
Topological Polar Surface Area	179.000 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	604.000
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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