4-Methylphthalazin-1(2H)-one

Base Information

• Chemical Name: 4-Methylphthalazin-1(2H)-one
• CAS No.: 5004-48-8
• Molecular Formula: C9H8N2O
• Molecular Weight: 160.175
• Hs Code.: 2933990090
• European Community (EC) Number: 828-285-4
• NSC Number: 116342
• DSSTox Substance ID: DTXSID40198192
• Nikkaji Number: J112.980E
• Wikidata: Q83070976
• ChEMBL ID: CHEMBL1399916
• Mol file: 5004-48-8.mol

Synonyms:4-Methylphthalazin-1(2H)-one;5004-48-8;4-Methyl-2H-phthalazin-1-one;4-METHYL-1(2H)-PHTHALAZINONE;4-Methylphthalazin-1-ol;Hydroxy-4-methylphthalazine;1(2H)-Phthalazinone, 4-methyl-;1-Hydroxy-4-methylphthalazine;MFCD00024098;4-Methyl-1-phthalazinol;NSC116342;4-methylphthalazinone;NSC 116342;MLS000777792;SCHEMBL555280;SCHEMBL8273098;CHEMBL1399916;DTXSID40198192;QRNVHFPDZAZUGX-UHFFFAOYSA-N;HMS1654L09;HMS1756E14;HMS2742N05;4-Methyl-(2H)-phthalazin-1-one;GEO-04153;STK877962;AKOS001049804;AKOS002212270;MB00345;NSC-116342;NCGC00246355-01;AS-37954;ICX-56274004;SMR000414227;SY083782;CL-224747;CS-0067998;FT-0635508;4-METHYL-1,2-DIHYDROPHTHALAZIN-1-ONE;EN300-17094;4-Methyl-1-phthalazinone;AC-907/25004909;Z56877312

Chemical Property of 4-Methylphthalazin-1(2H)-one

Chemical Property:

• Appearance/Colour: Colourless Cyrstalline Solid
• Melting Point: 223-224°C
• Refractive Index: 1.644
• Boiling Point: 423.3oC at 760mmHg
• PKA: 12.32±0.40(Predicted)
• Flash Point: 209.8oC
• PSA: 45.75000
• Density: 1.27 g/cm³
• LogP: 1.23150
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 160.063662883
• Heavy Atom Count: 12
• Complexity: 235

Purity/Quality:

99%, ^*data from raw suppliers

Hydroxy-4-methylphthalazine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NNC(=O)C2=CC=CC=C12
• Uses: Hydroxy-4-methylphthalazine (cas# 5004-48-8) is a compound useful in organic synthesis.

Technology Process of 4-Methylphthalazin-1(2H)-one

There total 2 articles about 4-Methylphthalazin-1(2H)-one 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: 60.0%

2-methyl-4-nitroisoquinolin-1(2H)-one (33930-79-9) → 1-methyl-3,4-dihydro-4-oxophthalazine (5004-48-8) + methylamine (74-89-5)

Guidance literature:

With hydrazine hydrate; at 130 - 140 ℃; for 5h;

DOI:10.1134/s1070428008020152

Reference yield:

1-(ethoxycarbonylmethylthio)-4-methylphthalazine (84257-71-6) → 1-methyl-3,4-dihydro-4-oxophthalazine (5004-48-8) + ethyl 2-sulfanylacetate (623-51-8)

Guidance literature:

With hydrogenchloride;

Reference yield: 85.0%

1-hydroxy-4-methylphthalazine (5004-48-8) → 1-chloro-4-methylphthalazine (19064-68-7)

Guidance literature:

With trichlorophosphate; at 115 ℃; for 2h; Sealed tube;

upstream raw materials:

1-(ethoxycarbonylmethylthio)-4-methylphthalazine

2-methyl-4-nitroisoquinolin-1(2H)-one

Downstream raw materials:

4-methyl-1(2H)-phthalazinethione

1-chloro-4-methylphthalazine

4-methyl-2-(p-methylbenzyl)-1-phthalazinone

4-methyl-2-(benzenesulfonyl)-1-phthalazinone

Refernces

• 1、 Badr, M. Z. A.,El-Sherief, H. A.,El-Naggar, G. M.,Mahgoub, S. A.. "Substitution and Ring Closure Reactions of Phthalazine Derivatives". . p. 471 - 475. Retrieved 2007/10/02.