2,3-Dihydrophenanthren-4(1H)-one - ≥98% , CAS No.778-48-3

CAS: 778-48-3 Cat. No.: D590171 Molecular Weight: 196.24 EC Number: 672-374-9

GRADE & PURITY ≥98%

Synonyms

2,3-Dihydro-4(1H)-phenanthrenone # | SS-4964 | DTXSID50286615 | 1,2,3,4-Tetrahydrophenanthren-4-one | FT-0632946 | 4-Oxo-1,2,3,4-tetrahydrophenanthrene | SMR001556853 | 2,3-Dihydro-1H-phenanthren-4-one | HMS3088L08 | NSC46664 | NSC-46664 | 1,2-Dihydro-4(3

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

2, 3-Dihydro-4(1H)-phenanthrenone # | SS-4964 | DTXSID50286615 | 1, 2, 3, 4-Tetrahydrophenanthren-4-one | FT-0632946 | 4-Oxo-1, 2, 3, 4-tetrahydrophenanthrene | SMR001556853 | 2, 3-Dihydro-1H-phenanthren-4-one | HMS3088L08 | NSC46664 | NSC-46664 | 1, 2-Dihydro-4(3

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC2=C(C(=O)C1)C3=CC=CC=C3C=C2
• IUPAC Name: 2,3-dihydro-1H-phenanthren-4-one
• InChIKey: HQVRULPLURPAJY-UHFFFAOYSA-N
• INCHI: 1S/C14H12O/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-2,4,6,8-9H,3,5,7H2
• Isomeric SMILES: C1CC2=C(C(=O)C1)C3=CC=CC=C3C=C2
• Molecular Weight: 196.24
• Reaxy-Rn: 2329552
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2329552&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenanthrenes and derivatives
      • Subclass Hydrophenanthrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Hydrophenanthrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydrophenanthrenes
• Alternative Parents: Tetralins Naphthalenes Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Hydrophenanthrene - Tetralin - Naphthalene - Aryl alkyl ketone - Aryl ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.
• 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)

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
• Melt Point(°C): 65-67°C
• Molecular Weight: 196.240 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 196.089 Da
• Monoisotopic Mass: 196.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 258.000
• 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