Mepiroxol - ≥97% , CAS No.6968-72-5

CAS: 6968-72-5 Cat. No.: M418531 Fórmula: C₆H₇NO₂ Peso molecular: 125.13 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488184672
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184672
• Sonrisas canónicas: 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
• Isómeros SMILES: C1=CC(=C[N+](=C1)[O-])CO
• WGK Alemania: 3
• Peso molecular: 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
    • Clase Pyridines and derivatives
      • Subclass Pyridinium derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: ≥45.3 mg/mL in EtOH; ≥5.45 mg/mL in DMSO; ≥51.9 mg/mL in H2O
• Sensibilidad: Hygroscopic
• Punto de fusión (°C): 87-89℃
• Peso molecular: 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

Preguntas frecuentes

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.