Iodoantipyrine

Base Information

• Chemical Name: Iodoantipyrine
• CAS No.: 129-81-7
• Molecular Formula: C11H11 I N2 O
• Molecular Weight: 314.126
• Hs Code.: 2933199090
• European Community (EC) Number: 204-966-6
• UNII: V30V6H1QX4
• DSSTox Substance ID: DTXSID7046047
• Nikkaji Number: J10.047A
• Wikidata: Q4205877
• NCI Thesaurus Code: C77360
• ChEMBL ID: CHEMBL24132
• Mol file: 129-81-7.mol

Synonyms:1,2-dihydro-4-iodo-1,5-dimethyl-2-phenyl-2H-pyrazol-3-one;4-iodoantipyrine;antipyrine iodide;iodoantipyrine;iodoantipyrine, 123I-labeled;iodoantipyrine, 125I-labeled;iodoantipyrine, 131I-labeled

Chemical Property of Iodoantipyrine

Chemical Property:

• Vapor Pressure: 0.000223mmHg at 25°C
• Melting Point: 161-163°C
• Boiling Point: 325.9°Cat760mmHg
• Flash Point: 150.9°C
• PSA: 26.93000
• Density: 1.77g/cm³
• LogP: 2.08900
• Storage Temp.: 2-8°C(protect from light)
• Sensitive.: Light Sensitive
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 313.99161
• Heavy Atom Count: 15
• Complexity: 308

Purity/Quality:

98% or more ^*data from raw suppliers

Iodoantipyrine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Moderately toxic by ingestion.
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)I

Technology Process of Iodoantipyrine

There total 4 articles about Iodoantipyrine 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: 94.0%

antipyrine (60-80-0) → iodoantipyrine (129-81-7)

Guidance literature:

With [bis(pyridine)iodine]⁺ tetrafluoroborate; In dichloromethane; for 2h; Ambient temperature;

DOI:10.1016/S0040-4039(97)10231-3

Reference yield:

→ iodoantipyrine (129-81-7)

Guidance literature:

With Iodine monochloride;

Reference yield:

antipyrine (60-80-0) + N-iodo-benzamidine (71017-38-4) → iodoantipyrine (129-81-7)

Guidance literature:

With acetic acid;

upstream raw materials:

antipyrine

N-iodo-benzamidine

Downstream raw materials:

1,5-dimethyl-2-phenyl-4-(pyridin-2-yl)-1,2-dihydro-3H-pyrazol-3-one

1,5-dimethyl-2-phenyl-4-(thiophen-3-yl)-1H-pyrazol-3(2H)-one

(C₃N₂(CH₃)2C₆H₅O)2Zn

Refernces

• 1、 Bera, Jitendra K.,Doucet, Henri,Sasmal, Arpan,Soulé, Jean-Fran?ois. "Reactivity of antipyrine and haloantipyrines in Pd-catalyzed C–H bond arylations". . . Retrieved 2020.
• 2、 Allen, Paul H.,Coissard, Vincent,Hickey, Michael J.,Hogg, Colin,Kingston, Lee P.,Caffrey, Moya,Wilkinson, David J.. "Metallation of heteroaryls and its application to isotopic labelling". experimental part. p. 81 - 84. Retrieved 2010/09/14.