3,4-dihydroisoquinolin-2(1H)-yl(oxo)acetic acid

Base Information

• Chemical Name: 3,4-dihydroisoquinolin-2(1H)-yl(oxo)acetic acid
• CAS No.: 603097-44-5
• Molecular Formula: C11H11NO3
• Molecular Weight: 205.21
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID60396855
• Nikkaji Number: J3.428.036C
• Mol file: 603097-44-5.mol

Synonyms:603097-44-5;3,4-dihydroisoquinolin-2(1H)-yl(oxo)acetic acid;2-(3,4-Dihydroisoquinolin-2(1H)-yl)-2-oxoacetic acid;2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetic acid;MFCD03750794;3,4-DIHYDRO-2(1H)-ISOQUINOLINYL(OXO)ACETIC ACID;2(1H)-Isoquinolineaceticacid,3,4-dihydro-alpha-oxo-(9CI);DTXSID60396855;STK501935;AKOS000697198;AS-70181;CS-0155866;FT-0679592;W18884;2-(3,4-Dihydroisoquinolin-2(1H)-yl)-2-oxoaceticacid;2-(1,2,3,4-Tetrahydro-2-isoquinolinyl)-2-oxoacetic acid;2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid;3,4-Dihydro-2(1H)-isoquinolinyl(oxo)acetic acid, AldrichCPR

Chemical Property of 3,4-dihydroisoquinolin-2(1H)-yl(oxo)acetic acid

Chemical Property:

• Vapor Pressure: 5.86E-07mmHg at 25°C
• Refractive Index: 1.604
• Boiling Point: 395.3°C at 760 mmHg
• Flash Point: 192.9°C
• PSA: 57.61000
• Density: 1.339g/cm³
• LogP: 0.59380
• Storage Temp.: 2-8°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 205.07389321
• Heavy Atom Count: 15
• Complexity: 277

Purity/Quality:

98%min ^*data from raw suppliers

3,4-Dihydroisoquinolin-2(1H)-yl(oxo)aceticAcid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CC2=CC=CC=C21)C(=O)C(=O)O

Technology Process of 3,4-dihydroisoquinolin-2(1H)-yl(oxo)acetic acid

There total 2 articles about 3,4-dihydroisoquinolin-2(1H)-yl(oxo)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:

ethyl 2-(3,4-dihydroisoquinoline-2(1H)-yl)-2-oxoacetate (349119-53-5) → 2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoacetic acid (603097-44-5)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; water; at 25 ℃; for 3h; Inert atmosphere;

DOI:10.1002/anie.201502369

Reference yield:

1,2,3,4-tetrahydroisoquinoline (91-21-4) → 2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoacetic acid (603097-44-5)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / dichloromethane / 25 °C / Inert atmosphere; Cooling with ice

2: lithium hydroxide / water; tetrahydrofuran / 3 h / 25 °C / Inert atmosphere

With triethylamine; lithium hydroxide; In tetrahydrofuran; dichloromethane; water;

DOI:10.1002/anie.201502369

upstream raw materials:

1,2,3,4-tetrahydroisoquinoline

ethyl 2-(3,4-dihydroisoquinoline-2(1H)-yl)-2-oxoacetate