3-(chloromethyl)-1-methyl-1H-indazole

Base Information

• Chemical Name: 3-(chloromethyl)-1-methyl-1H-indazole
• CAS No.: 1578-97-8
• Molecular Formula: C9H9 Cl N2
• Molecular Weight: 180.637
• Hs Code.: 2933990090
• European Community (EC) Number: 852-867-7
• DSSTox Substance ID: DTXSID90428714
• Wikidata: Q82241527
• Mol file: 1578-97-8.mol

Synonyms:3-(chloromethyl)-1-methyl-1H-indazole;1578-97-8;3-(chloromethyl)-1-methylindazole;SCHEMBL2548222;1-methyl-3-chloromethylindazole;DTXSID90428714;LYLGQIOTMAQQEB-UHFFFAOYSA-N;BAA57897;3-chloromethyl-1-methyl-1H-indazole;MFCD08060497;AKOS006283493;BP-30121;BS-21577;FT-0705163;EN300-94300;3-(chloromethyl)-1-methyl-1H-indazole, AldrichCPR;W-205816

Chemical Property of 3-(chloromethyl)-1-methyl-1H-indazole

Chemical Property:

• Melting Point: 62 °C
• Boiling Point: 156-157 °C(Press: 4 Torr)
• PKA: 0.90±0.50(Predicted)
• PSA: 17.82000
• Density: 1.25±0.1 g/cm3(Predicted)
• LogP: 2.31210
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 180.0454260
• Heavy Atom Count: 12
• Complexity: 163

Purity/Quality:

98%min ^*data from raw suppliers

3-(Chloromethyl)-1-methyl-1H-indazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=CC=CC=C2C(=N1)CCl

Technology Process of 3-(chloromethyl)-1-methyl-1H-indazole

There total 1 articles about 3-(chloromethyl)-1-methyl-1H-indazole 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:

(1-methyl-1H-indazol-3-yl)methanol (1578-96-7) → 3-(chloromethyl)-1-methyl-1H-indazole (1578-97-8)

Guidance literature:

With methanesulfonyl chloride; triethylamine; In dichloromethane; at 0 ℃; Inert atmosphere;

Reference yield: 28.0%

(5-oxo-1-phenyl-4,5-dihydro-2,3,6,10b-tetraaza-benzo[e]azulen-6-yl)-acetic acid tert-butyl ester + 3-(chloromethyl)-1-methyl-1H-indazole (1578-97-8) → tert-butyl {4-[(1-methyl-1H-indazol-3-yl)methyl]-5-oxo-1-phenyl-4,5-dihydro-6H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl}acetate (1228935-23-6)

Guidance literature:

(5-oxo-1-phenyl-4,5-dihydro-2,3,6,10b-tetraaza-benzo[e]azulen-6-yl)-acetic acid tert-butyl ester; With sodium t-butanolate; In N,N-dimethyl-formamide; at 0 - 20 ℃; for 1h;

3-(chloromethyl)-1-methyl-1H-indazole; In N,N-dimethyl-formamide; at -50 - 20 ℃;

Reference yield:

3-(chloromethyl)-1-methyl-1H-indazole (1578-97-8) → {4-[(1-methyl-1H-indazol-3-yl)methyl]-5-oxo-1-phenyl-4,5-dihydro-6H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl}acetic acid. (1228935-24-7)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium t-butanolate / N,N-dimethyl-formamide / 1 h / 0 - 20 °C

1.2: -50 - 20 °C

2.1: trifluoroacetic acid / dichloromethane / 12 h / 40 °C

With trifluoroacetic acid; sodium t-butanolate; In dichloromethane; N,N-dimethyl-formamide;

upstream raw materials:

(1-methyl-1H-indazol-3-yl)methanol

Downstream raw materials:

tert-butyl {4-[(1-methyl-1H-indazol-3-yl)methyl]-5-oxo-1-phenyl-4,5-dihydro-6H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl}acetate

{4-[(1-methyl-1H-indazol-3-yl)methyl]-5-oxo-1-phenyl-4,5-dihydro-6H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl}acetic acid.

6-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-4-[(1-methyl-1H-indazol-3-yl)methyl]-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5(6H)-one

6-{2-[(2R)-2-(3,5-dimethylbenzyl)piperidin-1-yl]-2-oxoethyl}-4-((1-methyl-1H-indazol-3-yl)methyl)-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5(6H)-one

Refernces