5-(3-Methyl-1-triazeno)imidazole-4-carboxamide

Base Information

• Chemical Name: 5-(3-Methyl-1-triazeno)imidazole-4-carboxamide
• CAS No.: 3413-72-7
• Molecular Formula: C5H8 N6 O
• Molecular Weight: 168.158
• Hs Code.: 29332900
• European Community (EC) Number: 875-669-2
• NSC Number: 407347
• UNII: PYY6H17XIV
• DSSTox Substance ID: DTXSID40955666
• Nikkaji Number: J54.029C
• Wikidata: Q27139995
• Metabolomics Workbench ID: 66005
• ChEMBL ID: CHEMBL1442
• Mol file: 3413-72-7.mol

Synonyms:5-(3-methyl-1-triazeno)imidazole-4-carboxamide;5-(3-methyl-1-triazeno)imidazole-4-carboxamide monohydrochloride;MTIC;NSC 407347;NSC-407347

Chemical Property of 5-(3-Methyl-1-triazeno)imidazole-4-carboxamide

Chemical Property:

• Vapor Pressure: 0.000758mmHg at 25°C
• Melting Point: 178 °C
• Refractive Index: 1.7290 (estimate)
• Boiling Point: 306.7°Cat760mmHg
• PKA: 10.07±0.10(Predicted)
• Flash Point: 139.3°C
• PSA: 108.52000
• Density: 1.66g/cm³
• LogP: 0.81790
• Storage Temp.: -20°C Freezer, Under Inert Atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly, Heated, Sonicated), Water (Slightly, Heated
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 168.07595890
• Heavy Atom Count: 12
• Complexity: 192

Purity/Quality:

99%, ^*data from raw suppliers

MTIC ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN=NNC1=C(NC=N1)C(=O)N
• Uses: A metabolite of Temozolomide, an antineoplastic.

Technology Process of 5-(3-Methyl-1-triazeno)imidazole-4-carboxamide

There total 3 articles about 5-(3-Methyl-1-triazeno)imidazole-4-carboxamide 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:

8-carbamoyl-3-methylimidazo<5,1-d>-1,2,3,5-tetrazin-4(3H)-one → 5-(3-methyltriazen-1-yl)imidazole-4-carboxamide (3413-72-7)

Guidance literature:

With 5 percent NaCO₃; In water; at 25 ℃; for 0.333333h;

Reference yield:

methylamine hydrochloride (593-51-1) + 5-diazoimidazole-4-carboxamide (7008-85-7) → 5-(3-methyltriazen-1-yl)imidazole-4-carboxamide (3413-72-7)

Guidance literature:

With potassium carbonate; Yield given. Multistep reaction; 1.) water, ethyl acetate, 25 deg C, 18 h; 2.) ethyl acetate, 18 h;

Reference yield:

→ 5-(3-methyltriazen-1-yl)imidazole-4-carboxamide (3413-72-7)

Guidance literature:

5-Diazo-imidazol-4-carbonsaeureamid, Methylamin, Ethylacetat, N2, Licht- u. Feuchtigkeitsausschluss, 2.75 Std.;

DOI:10.1021/jm00319a008

upstream raw materials:

methylamine hydrochloride

5-diazoimidazole-4-carboxamide

Refernces