1-Methylisoquinoline

Base Information

• Chemical Name: 1-Methylisoquinoline
• CAS No.: 1721-93-3
• Molecular Formula: C10H9N
• Molecular Weight: 143.188
• Hs Code.: 2933499090
• European Community (EC) Number: 217-017-6
• NSC Number: 101175
• UNII: Z96HOX9RT9
• DSSTox Substance ID: DTXSID20870904
• Nikkaji Number: J113.949E
• Wikidata: Q27216088
• ChEMBL ID: CHEMBL364698
• Mol file: 1721-93-3.mol

Synonyms:1-methylisoquinoline;1-methylisoquinoline hydroiodide

Chemical Property of 1-Methylisoquinoline

Chemical Property:

• Appearance/Colour: white to light-yellow liquid
• Vapor Pressure: 0.0392mmHg at 25°C
• Melting Point: 10-12 °C
• Refractive Index: n20/D 1.6140(lit.)
• Boiling Point: 248 °C at 760 mmHg
• PKA: 6.19±0.30(Predicted)
• Flash Point: 106.7 °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:

99.3% ^*data from raw suppliers

1-Methylisoquinoline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC=CC2=CC=CC=C12
• Uses: 1-Methylisoquinoline is a useful research chemical compound.

Technology Process of 1-Methylisoquinoline

There total 95 articles about 1-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: 95.0%

1-methyl-1,2,3,4-tetrahydroisoquinoline (4965-09-7) → 1-methylisoquinoline (1721-93-3)

Guidance literature:

With 1,10-Phenanthroline; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium tert-butylate; oxygen; nickel dibromide; In tert-Amyl alcohol; at 95 ℃; for 48h;

DOI:10.1021/acs.orglett.0c02271

Reference yield: 92.0%

1-methyl-3,4,dihydroisoquinoline (2412-58-0) → 1-methylisoquinoline (1721-93-3)

Guidance literature:

With C₂₁H₂₁ClIrNO₂; hydrogen; In 2,2,2-trifluoroethanol; at 20 ℃; for 17h;

DOI:10.1002/anie.201300292

Reference yield: 92.0%

isoquinoline (119-65-3) + methanol (67-56-1) → 1-methylisoquinoline (1721-93-3)

Guidance literature:

With Ethyl 2-mercaptopropionate; (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; toluene-4-sulfonic acid; In dimethyl sulfoxide; at 23 ℃; UV-irradiation;

DOI:10.1038/nature14885

upstream raw materials:

methyl magnesium iodide

diethyl ether

4-ethoxy-1-methyl-1,2,3,4-tetrahydro-isoquinoline

3-acetylamino-4-phenyl-2-butanone

Downstream raw materials:

isoquinoline-1-carbaldehyde

isoquinoline-1-carbaldehyde-oxime

1-(4-morpholino-trans-styryl)-isoquinoline

1-methyl-2-(3-trimethylammonio-propyl)-isoquinolinium; dibromide