(4-Pyridyl)acetone - ≥98%(GC) , CAS No.6304-16-1

CAS: 6304-16-1 Cat. No.: P134516 Molecular Weight: 135.17 Beilstein Registry Number: 110960 EC Number: 228-605-7 PubChem CID: 80552

GRADE & PURITY ≥98%(GC)

Synonyms

TS-01741 | Z992409812 | 2-((Acetyloxy)methoxy)ethyl acetate | 1-(4-Pyridyl)-2-propanone | 4-Pyridyl acetone | Q27287862 | BCP13413 | F0001-1710 | 4-Pyridinylacetone | R6ONM9F2AU | UNII-R6ONM9F2AU | 1-(4-pyridinyl)-2-propanone | 1-pyridin-4-yl-2-propanone

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Product Application:

(4-Pyridyl)acetone is a reactant in the synthesis of Milrinone (M344680), a selective phosphodiesterase inhibitor with vasodilating and positive inotropic activity. Cardiotonic.

Specifications

Synonyms

TS-01741 | Z992409812 | 2-((Acetyloxy)methoxy)ethyl acetate | 1-(4-Pyridyl)-2-propanone | 4-Pyridyl acetone | Q27287862 | BCP13413 | F0001-1710 | 4-Pyridinylacetone | R6ONM9F2AU | UNII-R6ONM9F2AU | 1-(4-pyridinyl)-2-propanone | 1-pyridin-4-yl-2-propanone

Specifications & Purity

≥98%(GC)

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

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504755468
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755468
• Canonical Smiles: CC(=O)CC1=CC=NC=C1
• IUPAC Name: 1-pyridin-4-ylpropan-2-one
• InChIKey: ILRVKOYYFFNXDB-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO/c1-7(10)6-8-2-4-9-5-3-8/h2-5H,6H2,1H3
• Isomeric SMILES: CC(=O)CC1=CC=NC=C1
• PubChem CID: 80552
• Molecular Weight: 135.17
• Beilstein: 110960
• Reaxy-Rn: 110960

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Heteroaromatic compounds Ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Heteroaromatic compound - Ketone - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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

• Solubility: Slightly soluble in water.
• Sensitivity: Air Sensitive
• Refractive Index: 1.52
• Flash Point(°C): 100 °C
• Boil Point(°C): 80 °C/0.3 mmHg
• Melt Point(°C): 13℃
• Molecular Weight: 135.160 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 135.068 Da
• Monoisotopic Mass: 135.068 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 116.000
• 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