3-(Benzyloxy)-2-methyl-4(1H)-pyridinone - ≥98% , CAS No.61160-18-7

CAS: 61160-18-7 Cat. No.: B185558 Molecular Weight: 215.3 EC Number: 185-530-1

GRADE & PURITY ≥98%

Synonyms

3-(Benzyloxy)-2-methylpyridin-4(1H)-one

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(Benzyloxy)-2-methylpyridin-4(1H)-one

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760946
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760946
• Canonical Smiles: CC1=C(C(=O)C=CN1)OCC2=CC=CC=C2
• IUPAC Name: 2-methyl-3-phenylmethoxy-1H-pyridin-4-one
• InChIKey: WBKGCSWOAILTET-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO2/c1-10-13(12(15)7-8-14-10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,14,15)
• Isomeric SMILES: CC1=C(C(=O)C=CN1)OCC2=CC=CC=C2
• Molecular Weight: 215.3
• Reaxy-Rn: 1456729
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1456729&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Methylpyridines Dihydropyridines Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Cyclic ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Dihydropyridine - Methylpyridine - Monocyclic benzene moiety - Hydropyridine - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Cyclic ketone - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
• 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

Associated Targets(Human)

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 215.250 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 215.095 Da
• Monoisotopic Mass: 215.095 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 325.000
• 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