Phthalazine - ≥98% , CAS No.253-52-1

CAS: 253-52-1 Cat. No.: P160145 Molecular Weight: 130.15 Beilstein Registry Number: 23174 EC Number: 205-963-2 PubChem CID: 9207

GRADE & PURITY ≥98%

Synonyms

PHTHALAZINE [USP IMPURITY] | Q6593919 | CCRIS 6894 | DTXCID8029367 | 2,3-Benzodiazine | NSC62484 | NSC-62484 | InChI=1/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6 | P0694 | AKOS009157299 | phthalazin | AS-15090 | EINECS 205-963-2 | Phthalazine, 98% | FT-0631890

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Application：

Phthalazine derivatives including copper and platinum complexes were induce the apoptosis in breast cancer cell lines and renal hyperemia.

Specifications

Synonyms

PHTHALAZINE [USP IMPURITY] | Q6593919 | CCRIS 6894 | DTXCID8029367 | 2, 3-Benzodiazine | NSC62484 | NSC-62484 | InChI=1/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6 | P0694 | AKOS009157299 | phthalazin | AS-15090 | EINECS 205-963-2 | Phthalazine, 98% | FT-0631890

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180941
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180941
• Canonical Smiles: C1=CC=C2C=NN=CC2=C1
• IUPAC Name: phthalazine
• InChIKey: LFSXCDWNBUNEEM-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H
• Isomeric SMILES: C1=CC=C2C=NN=CC2=C1
• WGK Germany: 3
• PubChem CID: 9207
• Molecular Weight: 130.15
• Beilstein: 23174
• Reaxy-Rn: 109240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalazines
• Alternative Parents: Pyridazines and derivatives Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazine - Benzenoid - Pyridazine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazines. These are compounds containing a phthalazine moiety, which consists of a benzene ring fused to a pyridazine, forming a 2,3-benzodiazine skeleton.
• External Descriptors: mancude organic heterobicyclic parent - phthalazines - azaarene - ortho-fused heteroarene

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)

AOX1 Tchem Aldehyde oxidase (429 Activities)

Discover Target: AOX1

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

Associated Targets(non-human)

PTR1 Pteridine reductase 1 (345 Activities)

Discover Target: PTR1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water; Soluble in Alcohol,Benzene
• Boil Point(°C): 189 °C
• Melt Point(°C): 89-92°C
• Molecular Weight: 130.150 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 130.053 Da
• Monoisotopic Mass: 130.053 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 99.800
• 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. Yifan Li, Chang Chen, Rui Cao, Ziwei Pan, Hua He, Kebin Zhou.  (2020)  Dual-atom Ag2/graphene catalyst for efficient electroreduction of CO2 to CO.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2020.118747]