4-(aminomethyl)-1,2-dihydropyridin-2-one - ≥97% , CAS No.131052-82-9

CAS: 131052-82-9 Cat. No.: A173292 Molecular Weight: 124.143

GRADE & PURITY ≥97%

Synonyms

PB31062 | SB10533 | SCHEMBL2595424 | ZYOSFZHXYZSRMA-UHFFFAOYSA-N | BS-13077 | AKOS016005808 | 4-(aminomethyl)-1,2-dihydropyridin-2-one | AKOS009345590 | 4-(AMINOMETHYL)PYRIDIN-2-OL | EN300-145561 | MFCD22415181 | 4-(AMINOMETHYL)-2(1H)-PYRIDINONE | 4-(Amin

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

PB31062 | SB10533 | SCHEMBL2595424 | ZYOSFZHXYZSRMA-UHFFFAOYSA-N | BS-13077 | AKOS016005808 | 4-(aminomethyl)-1, 2-dihydropyridin-2-one | AKOS009345590 | 4-(AMINOMETHYL)PYRIDIN-2-OL | EN300-145561 | MFCD22415181 | 4-(AMINOMETHYL)-2(1H)-PYRIDINONE | 4-(Amin

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CNC(=O)C=C1CN
• IUPAC Name: 4-(aminomethyl)-1H-pyridin-2-one
• InChIKey: ZYOSFZHXYZSRMA-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2O/c7-4-5-1-2-8-6(9)3-5/h1-3H,4,7H2,(H,8,9)
• Isomeric SMILES: C1=CNC(=O)C=C1CN
• Molecular Weight: 124.143
• Reaxy-Rn: 19512468
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19512468&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinones
• Alternative Parents: Dihydropyridines Aralkylamines Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridine - Pyridinone - Aralkylamine - Heteroaromatic compound - Lactam - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinones. These are compounds containing a pyridine ring, which bears a ketone.
• 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(non-human)

Pseudomonas aeruginosa (123386 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: 124.140 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 124.064 Da
• Monoisotopic Mass: 124.064 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 181.000
• 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