3-Iodo-1H-pyrazole

Base Information

• Chemical Name: 3-Iodo-1H-pyrazole
• CAS No.: 4522-35-4
• Molecular Formula: C3H3IN2
• Molecular Weight: 193.975
• Hs Code.: 2933199090
• European Community (EC) Number: 691-559-5,800-816-4
• DSSTox Substance ID: DTXSID10963354
• Nikkaji Number: J1.658.512B,J3.429.592A
• Mol file: 4522-35-4.mol

Synonyms:3-Iodo-1H-pyrazole;5-iodo-1H-pyrazole;4522-35-4;3-iodopyrazole;1007351-17-8;iodopyrazole;1H-Pyrazole, 3-iodo-;MFCD12022324;iodo-pyrazole;5-iodopyrazole;AE-562/12222298;SCHEMBL158335;SCHEMBL14838716;DTXSID10963354;3-Iodo-1H-pyrazole, AldrichCPR;3-iodo-1H-pyrazole;3-Iodopyrazole;CS-D0881;MFCD01463487;STL415179;AKOS005072040;AKOS006345439;CD-0702;PB15017;SB19879;AC-30770;AM803927;BP-21198;SY026658;AM20070657;FT-0680906;I1016;A21706;EN300-171018;A919803;J-512674

Chemical Property of 3-Iodo-1H-pyrazole

Chemical Property:

• Vapor Pressure: 0.00331mmHg at 25°C
• Melting Point: 74-75 ℃
• Refractive Index: 1.688
• Boiling Point: 291.9 ℃ at 760 mmHg
• PKA: 11.20±0.10(Predicted)
• Flash Point: 130.3 ℃
• PSA: 28.68000
• Density: 2.335 g/cm³
• LogP: 1.01430
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Sensitive.: Light Sensitive
• Water Solubility.: Insoluble in water.
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 193.93410
• Heavy Atom Count: 6
• Complexity: 48.1

Purity/Quality:

99%min ^*data from raw suppliers

3-Iodo-1H-pyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(NN=C1)I
• Uses: 3-Iodo-1H-pyrazole is used as pharmaceutical intermediate.

Technology Process of 3-Iodo-1H-pyrazole

There total 5 articles about 3-Iodo-1H-pyrazole 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: 63.0%

3-(tributylstannyl)-1H-pyrazole (141998-84-7) → 3-iodo-1H-pyrazole (4522-35-4)

Guidance literature:

With iodine; In tetrahydrofuran; for 2h; Ambient temperature;

Reference yield:

3-aminopyrazole (1820-80-0,916420-28-5) → 3-iodo-1H-pyrazole (4522-35-4)

Guidance literature:

3-aminopyrazole; With hydrogenchloride; sodium nitrite; In water; at 0 ℃; for 0.0833333h;

With potassium iodide; In water; for 0.25h;

Reference yield:

5-iodo-pyrazole-1-sulphonic acid dimethylamide (917899-39-9) → 3-iodo-1H-pyrazole (4522-35-4)

Guidance literature:

With trifluoroacetic acid; for 2h;

DOI:10.1002/asia.201500362

upstream raw materials:

3-(tributylstannyl)-1H-pyrazole

3-aminopyrazole

5-iodo-pyrazole-1-sulphonic acid dimethylamide

2-[(5-iodopyrazol-1-yl)methoxy]ethyl trimethylsilane

Downstream raw materials:

3-iodine-1-methyl-1H-pyrazole

4-(3-iodo-1H-pyrazol-1-yl)benzonitrile

2-[(5-iodopyrazol-1-yl)methoxy]ethyl trimethylsilane

1-ethyl-3-iodo-1H-pyrazole

Refernces

• 1、 Morita, Taiki,Kobayashi, Daisuke,Matsumura, Keisuke,Johmoto, Kohei,Uekusa, Hidehiro,Fuse, Shinichiro,Takahashi, Takashi. "Sequential SNAr Reaction/Suzuki-Miyaura Coupling/C-H Direct Arylations Approach for the Rapid Synthesis of Tetraaryl-Substituted Pyrazoles". supporting information. p. 1626 - 1630. Retrieved 2015/08/06.
• 2、 -. "TYROSINE KINASE INHIBITORS". Page/Page column 62. . Retrieved 2008/06/13.