Phthalazine

Base Information

• Chemical Name: Phthalazine
• CAS No.: 253-52-1
• Molecular Formula: C8H6N2
• Molecular Weight: 130.149
• Hs Code.: 29339900
• European Community (EC) Number: 205-963-2
• NSC Number: 63241,62484
• UNII: 91Y28DM24N
• DSSTox Substance ID: DTXSID9049407
• Nikkaji Number: J5.440B
• Wikipedia: Phthalazine
• Wikidata: Q6593919
• Metabolomics Workbench ID: 55425
• ChEMBL ID: CHEMBL1650268
• Mol file: 253-52-1.mol

Synonyms:phthalazine

Chemical Property of Phthalazine

Chemical Property:

• Appearance/Colour: slightly brown to beige crystalline powder
• Vapor Pressure: 0.000782mmHg at 25°C
• Melting Point: 89-92 °C(lit.)
• Refractive Index: 1.653
• Boiling Point: 315.999 °C at 760 mmHg
• PKA: 3.47(at 20℃)
• Flash Point: 162.542 °C
• PSA: 25.78000
• Density: 1.183 g/cm³
• LogP: 1.62980
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: Soluble in water, methanol, chloroform.
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 130.053098200
• Heavy Atom Count: 10
• Complexity: 99.8

Purity/Quality:

99% ^*data from raw suppliers

Phthalazine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-68
• Safety Statements: 24/25-37/39-36-26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Other Aromatics (Nitrogen)
• Canonical SMILES: C1=CC=C2C=NN=CC2=C1
• Uses: Phthalazine is a heterocyclic organic compound isomeric with quinoxaline, cinnoline and quinazoline. Aminophthalazine compounds serve as effective phosphodiesterase (PDE) inhibitors. Phthalazine derivatives including copper and platinum complexes were induce the apoptosis in breast cancer cell lines and renal hyperemia.

Technology Process of Phthalazine

There total 29 articles about Phthalazine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

2-methyl-phthalazinium; iodide (38710-51-9) → PHTHALAZINE (253-52-1)

Guidance literature:

With pyridine hydrochloride; for 10h; Heating;

DOI:10.1016/S0040-4039(97)01399-3

Reference yield: 99.0%

o-phthalic dicarboxaldehyde (643-79-8) → PHTHALAZINE (253-52-1)

Guidance literature:

With hydrazine hydrate; In ethanol; 1.) 0 deg C, 1 h, 2.) r.t., 2 h,;

Reference yield: 77.0%

phthalazine 2-oxide (18636-89-0) → PHTHALAZINE (253-52-1)

Guidance literature:

With tris(bipyridine)ruthenium(II) dichloride hexahydrate; di-tert-butyl 1,4-dihydro-2,6-dimethyl-3,5-pyridine-dicarboxylate; In acetonitrile; at 20 ℃; for 0.25h; chemoselective reaction; Inert atmosphere; Irradiation;

DOI:10.1021/acs.joc.0c02805

upstream raw materials:

1-chlorophthalazine

1,4-dichlorophthalazine

1,1',2,2'-tetrahydro-1,1'-biphthalazine

1-cyano-1H-phthalazine-2-carboxylic acid diethylamide

Downstream raw materials:

5-phenyl-phthalazine

2-benzyl-phthalazinium; chloride

pyridazine-4,5-dicarboxylic acid

1,2-benzenedimethanamine

Refernces

• 1、 An, Ju Hyeon,Kim, Kyu Dong,Lee, Jun Hee. "Highly Chemoselective Deoxygenation of N-Heterocyclic N-Oxides Using Hantzsch Esters as Mild Reducing Agents". supporting information. p. 2876 - 2894. Retrieved 2021/02/01.
• 2、 Kim, Kyu Dong,Lee, Jun Hee. "Visible-Light Photocatalyzed Deoxygenation of N-Heterocyclic N-Oxides". supporting information. p. 7712 - 7716. Retrieved 2019/01/03.