Methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate

Base Information

• Chemical Name: Methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate
• CAS No.: 223388-20-3
• Molecular Formula: C₁₁H₈ClNO₃
• Molecular Weight: 237.642
• Hs Code.: 2933499090
• European Community (EC) Number: 623-831-6
• DSSTox Substance ID: DTXSID70595675
• Nikkaji Number: J2.558.550J
• Wikidata: Q82490740
• Mol file: 223388-20-3.mol

Synonyms:methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate;223388-20-3;SCHEMBL2017928;DTXSID70595675;JCLXQWPJRSUMFT-UHFFFAOYSA-N;1-chloro-4-hydroxy-isoquinoline-3-carboxylic acid methyl ester;AKOS030663654;DB-198392;EN300-53196;G29793;methyl1-chloro-4-hydroxyisoquinoline-3-carboxylate;J-014644;Methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate;Z791492728;Methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate, 97%

Chemical Property of Methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate

Chemical Property:

• Melting Point: 164-168 °C
• PSA: 59.42000
• LogP: 2.38040
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 237.0192708
• Heavy Atom Count: 16
• Complexity: 274

Purity/Quality:

98%,99%, ^*data from raw suppliers

Methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC(=O)C1=C(C2=CC=CC=C2C(=N1)Cl)O

Technology Process of Methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate

There total 3 articles about Methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate 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: 98.0%

methyl 1,4-dihydroxyisoquinoline (13972-97-9) → methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate (223388-20-3)

Guidance literature:

With trichlorophosphate; at 80 ℃; for 2h;

DOI:10.1021/jm900285r

Reference yield: 94.0%

4-hydroxy-2-methyl-1(2H)-isoquinolone-3-carboxylic acid methyl ester (13972-97-9) → methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate (223388-20-3)

Guidance literature:

With trichlorophosphate; at 70 ℃; for 3h;

Reference yield:

3-carbomethoxy-1,2,3,4-tetrahydroisoquinoline-1,4-dione (91092-92-1) → methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate (223388-20-3)

Guidance literature:

With trichlorophosphate; at 70 ℃; for 3h;

DOI:10.1016/j.bmcl.2008.11.060

upstream raw materials:

4-hydroxy-2-methyl-1(2H)-isoquinolone-3-carboxylic acid methyl ester

methyl 1,4-dihydroxyisoquinoline

3-carbomethoxy-1,2,3,4-tetrahydroisoquinoline-1,4-dione

Downstream raw materials:

1-chloro-4-hydroxyisoquinoline-3-carboxylic acid

C₂₆H₃₂N₂O₄S

4-hydroxy-1-methyl-isoquinoline-3-carboxylic acid methyl ester

methyl 4-(3-fluorophenyl)-1-methylisoquinoline-3-carboxylate

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