(E)-3-(Dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one - ≥97% , CAS No.123367-26-0

CAS: 123367-26-0 Cat. No.: E586719 Molecular Weight: 176.21 EC Number: 831-743-6

GRADE & PURITY ≥97%

Synonyms

2-(Dimethylamino)vinyl 3-Pyridyl Ketone | STK719874 | (E)-3-Dimethylamino-1-(pyridin-3-yl)prop-2-en-1-one | 2-Propen-1-one,3-(dimethylamino)-1-(3-pyridinyl)-, (E)-;2-Propen-1-one,3-(dimethylamino)-1-(3-pyridinyl)-, (2E)-;(E)-3-(Dimethylamino)-1-(pyridin-3

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-(Dimethylamino)vinyl 3-Pyridyl Ketone | STK719874 | (E)-3-Dimethylamino-1-(pyridin-3-yl)prop-2-en-1-one | 2-Propen-1-one, 3-(dimethylamino)-1-(3-pyridinyl)-, (E)-;2-Propen-1-one, 3-(dimethylamino)-1-(3-pyridinyl)-, (2E)-;(E)-3-(Dimethylamino)-1-(pyridin-3

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(C)C=CC(=O)C1=CN=CC=C1
• IUPAC Name: (E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one
• InChIKey: MZLRFUCMBQWLNV-FNORWQNLSA-N
• INCHI: 1S/C10H12N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-8H,1-2H3/b7-5+
• Isomeric SMILES: CN(C)/C=C/C(=O)C1=CN=CC=C1
• Molecular Weight: 176.21
• Reaxy-Rn: 472073
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=472073&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Aryl ketones
• Alternative Parents: Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Enones Acryloyl compounds Trialkylamines Enamines Azacyclic compounds Allylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl ketone - Pyridine - Acryloyl-group - Enone - Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated ketone - Tertiary aliphatic amine - Tertiary amine - Enamine - Allylamine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl 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

Chemical and Physical Properties

• Molecular Weight: 176.210 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 176.095 Da
• Monoisotopic Mass: 176.095 Da
• Topological Polar Surface Area: 33.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 199.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1