s-Triazolo[3,4-a]phthalazine

Base Information

• Chemical Name: s-Triazolo[3,4-a]phthalazine
• CAS No.: 234-80-0
• Molecular Formula: C9H6 N4
• Molecular Weight: 170.173
• Hs Code.: 2933990090
• NSC Number: 116341
• DSSTox Substance ID: DTXSID70177955
• Nikkaji Number: J540.556D
• Wikidata: Q83048300
• Mol file: 234-80-0.mol

Synonyms:s-triazolo(3,4-a)phthalazine;Tri-P cpd

Chemical Property of s-Triazolo[3,4-a]phthalazine

Chemical Property:

• Melting Point: 195.5-196°C
• Boiling Point: °Cat760mmHg
• PKA: 0.88±0.30(Predicted)
• Flash Point: °C
• PSA: 43.08000
• Density: 1.45g/cm³
• LogP: 1.27750
• Storage Temp.: Refrigerator
• Solubility.: Acetonitrile (Slightly), DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 170.059246208
• Heavy Atom Count: 13
• Complexity: 196

Purity/Quality:

97% ^*data from raw suppliers

s-Triazolo[3,4-α]phthalazine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C=NN3C2=NN=C3
• Uses: An impurity of the drug Hydralazine (H716531).

Technology Process of s-Triazolo[3,4-a]phthalazine

There total 2 articles about s-Triazolo[3,4-a]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:

hydralazine hydrochloride (304-20-1) → 3-hydroxymethyl-s-triazolo-<3,4-a>phthalazine (54687-66-0) + 1,2,4-triazolo[3,4-a]phthalazine (234-80-0) + 3-methyl-s-triazolo<3,4-a>phthalazine (20062-41-3) + phthalazone (119-39-1) + 4-(2-acetylhydrazino)-phthalazinone (65846-18-6)

Guidance literature:

metabolism studies;

Reference yield:

hydralazine hydrochloride (304-20-1) → 1,2,4-triazolo[3,4-a]phthalazine (234-80-0) + 3-(D-galacto-pentitol-1-yl)-1,2,4-triazolo<3,4-a>phthalazine (79364-48-0,79364-50-4)

Guidance literature:

In dimethyl sulfoxide; for 36h; Ambient temperature;

DOI:10.1021/js950218x

Reference yield: 53.0%

1,2,4-triazolo[3,4-a]phthalazine (234-80-0) → 3-bromo[1,2,4]triazolo[3,4-a]phthalazine (21537-95-1)

Guidance literature:

With bromine; acetic acid; for 5h; Reflux;

DOI:10.1002/cmdc.201600085

upstream raw materials:

hydralazine hydrochloride

Downstream raw materials:

3-bromo[1,2,4]triazolo[3,4-a]phthalazine

Refernces

• 1、 Schmid,Kueng,Riess,Dollery,Harland. "Metabolism of hydralazine in man. Investigation of features relevant to drug safety, Part I". . p. 1143 - 1147. Retrieved 2007/10/02.