2-(Isoquinolin-3-YL)acetic acid

Base Information

• Chemical Name: 2-(Isoquinolin-3-YL)acetic acid
• CAS No.: 72033-13-7
• Molecular Formula: C₁₁H₉NO₂
• Molecular Weight: 187.198
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID00695238
• Wikidata: Q82624358
• Mol file: 72033-13-7.mol

Synonyms:2-(ISOQUINOLIN-3-YL)ACETIC ACID;72033-13-7;2-isoquinolin-3-ylacetic acid;(Isoquinolin-3-yl)acetic acid;SCHEMBL13284332;DTXSID00695238;ISOQUINOLIN-3-YLACETIC ACID;AKOS006306015;2-(ISOQUINOLIN-3-YL)ACETICACID;BS-49536;BB 0262551;CS-0358845;F74148;A914202

Chemical Property of 2-(Isoquinolin-3-YL)acetic acid

Chemical Property:

• Vapor Pressure: 9.5E-07mmHg at 25°C
• Boiling Point: 389°C at 760 mmHg
• PKA: 1.30±0.30(Predicted)
• Flash Point: 189.1°C
• PSA: 50.19000
• Density: 1.297g/cm³
• LogP: 1.86190
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 187.063328530
• Heavy Atom Count: 14
• Complexity: 217

Purity/Quality:

97% ^*data from raw suppliers

2-(Isoquinolin-3-yl)aceticacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C=NC(=CC2=C1)CC(=O)O

Technology Process of 2-(Isoquinolin-3-YL)acetic acid

There total 4 articles about 2-(Isoquinolin-3-YL)acetic acid 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: 100.0%

2-(isoquinolin-3-yl)acetonitrile (58130-44-2) → 2-(isoquinolin-3-yl)acetic acid (72033-13-7)

Guidance literature:

With sodium hydroxide; In ethanol; for 1h; Reflux;

DOI:10.1016/j.bmcl.2013.07.043

Reference yield:

3-methylisoquinoline (1125-80-0) → 2-(isoquinolin-3-yl)acetic acid (72033-13-7)

Guidance literature:

Multi-step reaction with 3 steps

1: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 1 h / Reflux

2: sodium iodide / ethanol; water / 1 h / 100 °C

3: sodium hydroxide / ethanol / 1 h / Reflux

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); sodium iodide; sodium hydroxide; In tetrachloromethane; ethanol; water;

DOI:10.1016/j.bmcl.2013.07.043

Reference yield:

3-(Bromomethyl)isoquinoline (54804-44-3) → 2-(isoquinolin-3-yl)acetic acid (72033-13-7)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium iodide / ethanol; water / 1 h / 100 °C

2: sodium hydroxide / ethanol / 1 h / Reflux

With sodium iodide; sodium hydroxide; In ethanol; water;

DOI:10.1016/j.bmcl.2013.07.043

upstream raw materials:

C₁₁H₉NO₃

3-methylisoquinoline

3-(Bromomethyl)isoquinoline

2-(isoquinolin-3-yl)acetonitrile