Mepiroxol - ≥97% , CAS No.6968-72-5

CAS: 6968-72-5 Cat. No.: M418531 Formule: C₆H₇NO₂ Poids moléculaire: 125.13 Numéro CE: 230-187-6

GRADE & PURITY ≥97%

Synonyms

CCG-214031 | EN300-140608 | MEPIROXOL [INN] | NSC758906 | NSC-758906 | 3-Pyridylcarbinol N-oxide | 3-Pyrinemethanol 1-oxide | AB01563378_02 | 3-Pyridylcarbinol N-oxide, 97% | SR-01000872729-1 | Tox21_112363_1 | [1,1'-Bianthracene]-9,9',10,10'-tetrone, 2,2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Application：

3-Pyridylcarbinol N-oxide was used to develop a series of urinary biomarkers to assess the metabolic activation and detoxification of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone in humans.

Specifications

Synonymes

CCG-214031 | EN300-140608 | MEPIROXOL [INN] | NSC758906 | NSC-758906 | 3-Pyridylcarbinol N-oxide | 3-Pyrinemethanol 1-oxide | AB01563378_02 | 3-Pyridylcarbinol N-oxide, 97% | SR-01000872729-1 | Tox21_112363_1 | [1,1'-Bianthracene]-9,9',10,10'-tetrone, 2,2

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

• Pubchem Sid: 488184672
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184672
• Sourires canoniques: C1=CC(=C[N+](=C1)[O-])CO
• IUPAC Name: (1-oxidopyridin-1-ium-3-yl)methanol
• InChIKey: LQYJAVWWKTWWKN-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO2/c8-5-6-2-1-3-7(9)4-6/h1-4,8H,5H2
• Isomères SMILES: C1=CC(=C[N+](=C1)[O-])CO
• WGK Allemagne: 3
• Poids moléculaire: 125.13
• Reaxy-Rn: 114419
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=114419&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Pyridinium derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Pyridinium derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinium derivatives
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinium - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinium derivatives. These are compounds containing a pyridinium ring, which is the cationic form of pyridine.
• External Descriptors: Not available

Data sources

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

Cibles associées (humaines)

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cibles associées (non humaines)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: ≥45.3 mg/mL in EtOH; ≥5.45 mg/mL in DMSO; ≥51.9 mg/mL in H2O
• Sensibilité: Hygroscopic
• Point de fusion (°C): 87-89℃
• Poids moléculaire: 125.130 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 125.048 Da
• Monoisotopic Mass: 125.048 Da
• Topological Polar Surface Area: 45.700 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 87.100
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 6968-72-5, the molecular formula is C6H7NO2, and the molecular weight is 125.13 g/mol. InChIKey LQYJAVWWKTWWKN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.