1,4-Dimethoxyphthalazine , CAS No.57315-37-4

CAS: 57315-37-4 Cat. No.: D668329 Molecular Weight: 190.2 EC Number: 888-421-3 PubChem CID: 605292

Synonyms

1,4-Dimethoxyphthalazine | Phthalazine, 1,4-dimethoxy- | SMR000024005 | ChemDiv1_002668 | 1,4-Dimethoxyphthalazine # | MLS000087785 | HMS594J06 | DTXSID40345528 | XHZOHQFFKAOCSU-UHFFFAOYSA-N | HMS2493O10 | STK364420 | AKOS001597602 | AS-0267 | CCG-106015

Storage

Room temperature

Specifications

Synonyms

1, 4-Dimethoxyphthalazine | Phthalazine, 1, 4-dimethoxy- | SMR000024005 | ChemDiv1_002668 | 1, 4-Dimethoxyphthalazine # | MLS000087785 | HMS594J06 | DTXSID40345528 | XHZOHQFFKAOCSU-UHFFFAOYSA-N | HMS2493O10 | STK364420 | AKOS001597602 | AS-0267 | CCG-106015

Storage

Room temperature

Product Properties

• ALogP: 2.2

Names and Identifiers

• Canonical Smiles: COC1=NN=C(C2=CC=CC=C21)OC
• IUPAC Name: 1,4-dimethoxyphthalazine
• InChIKey: XHZOHQFFKAOCSU-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O2/c1-13-9-7-5-3-4-6-8(7)10(14-2)12-11-9/h3-6H,1-2H3
• Isomeric SMILES: COC1=NN=C(C2=CC=CC=C21)OC
• PubChem CID: 605292
• Molecular Weight: 190.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 Phthalazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: Phthalazinones
• Alternative Parents: Alkyl aryl ethers Pyridazines and derivatives Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - Alkyl aryl ether - Benzenoid - Pyridazine - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone 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)

CYP2C19 Tchem Cytochrome P450 2C19 (1 Activities)

Discover Target: CYP2C19

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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: 190.200 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 190.074 Da
• Monoisotopic Mass: 190.074 Da
• Topological Polar Surface Area: 44.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 169.000
• 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

References

1. Zongbo Zhang, Shiliang Song, Yan Ding, Jianhai Yu, Wenting Wu, Jin Li, Xin Wang, Yong Guo, Liang Gong.  (2024)  Ultrasonic enhanced liquid-liquid interfacial reaction for improving the synthesis of Iron-doped carbon dots (Fe-CDs) for achieving superior photocatalytic performance.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:38749220] [10.1016/j.jcis.2024.05.070]