5-Methylisoquinoline

Base Information

• Chemical Name: 5-Methylisoquinoline
• CAS No.: 62882-01-3
• Molecular Formula: C10H9N
• Molecular Weight: 143.188
• Hs Code.: 2933499090
• European Community (EC) Number: 263-748-9
• DSSTox Substance ID: DTXSID40212049
• Nikkaji Number: J307.143J
• Wikidata: Q72492280
• Mol file: 62882-01-3.mol

Synonyms:5-Methylisoquinoline;62882-01-3;5-methyl-isoquinoline;EINECS 263-748-9;SCHEMBL12271;DTXSID40212049;QHRZMGDJNNDMGZ-UHFFFAOYSA-N;AMY13841;MFCD11849461;AKOS015901951;FT-0720158;E79659;EN300-204219

Chemical Property of 5-Methylisoquinoline

Chemical Property:

• Vapor Pressure: 0.0117mmHg at 25°C
• Melting Point: 47-48 °C
• Refractive Index: 1.624
• Boiling Point: 270 °C at 760 mmHg
• PKA: 5.54±0.13(Predicted)
• Flash Point: 114.5 °C
• PSA: 12.89000
• Density: 1.076 g/cm³
• LogP: 2.54320
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 143.073499291
• Heavy Atom Count: 11
• Complexity: 133

Purity/Quality:

98%min ^*data from raw suppliers

5-METHYLISOQUINOLINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C=CN=CC2=CC=C1

Technology Process of 5-Methylisoquinoline

There total 11 articles about 5-Methylisoquinoline 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: 59.0%

bis(trimethylaluminium)-1,4-diazabicyclo[2.2.2]octane adduct + 5-bromoisoquinoline (34784-04-8) → 5-methylisoquinoline (62882-01-3)

Guidance literature:

With XPhos; tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; In tetrahydrofuran; for 4h; Heating;

DOI:10.1002/adsc.200505405

Reference yield:

5-bromoisoquinoline (34784-04-8) + [1,3-bis(diphenylphosphino)propane]nickel(II) chloride → 5-methylisoquinoline (62882-01-3)

Guidance literature:

With methyl magnesium iodide; In hexane;

Reference yield:

5-bromoisoquinoline (34784-04-8) + bis(trimethylaluminum)–1,4-diazabicyclo[2.2.2]octane adduct (137203-34-0) → 5-methylisoquinoline (62882-01-3)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; XPhos; In tetrahydrofuran; at 90 ℃; for 4h; Inert atmosphere;

DOI:10.1002/0471264229.os087.12

upstream raw materials:

5-methyl-3,4-dihydro-isoquinoline

7-methyl-1H-indene

5-bromoisoquinoline

2-methylphenethylamine

Downstream raw materials:

5-methylisoquinoline-1-carbonitrile

isoquinoline-5-carboxaldehyde

Refernces

• 1、 Vinogradov, Andrej,Woodward, Simon,Rageot, Denise,Pfaltz, Andreas. "Palladium-catalyzed cross-coupling using an airstable trimethylaluminum source. Preparation of ethyl 4-methylbenzoate". experimental part. p. 104 - 114. Retrieved 2011/05/13.
• 2、 -. "Antithrombotic amidinophenylalanine and amidinopyridylalanine derivatives". . . Retrieved 2008/06/13.