4-Methoxy-2-(methylthio)-5-pyrimidinecarboxylic acid

Base Information

• Chemical Name: 4-Methoxy-2-(methylthio)-5-pyrimidinecarboxylic acid
• CAS No.: 84332-06-9
• Molecular Formula: C7H8N2O3S
• Molecular Weight: 200.21500
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID10510928
• Wikidata: Q82369492
• Mol file: 84332-06-9.mol

Synonyms:84332-06-9;4-Methoxy-2-(methylthio)-5-pyrimidinecarboxylic acid;4-methoxy-2-(methylthio)pyrimidine-5-carboxylic acid;4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid;4-methoxy-2-(methylsulfanyl)pyrimidine-5-carboxylic acid;4-Methoxy-2-(methylthio)-5-pyrimidinecarboxylicacid;5-Pyrimidinecarboxylic acid 4-methoxy-2-(methylthio);SCHEMBL3444671;DTXSID10510928;SXNHLOFNZOTILK-UHFFFAOYSA-N;MFCD02671593;AKOS015966634;SB60633;BS-44289;CS-0112787;FT-0765319;D97480;F2147-8630

Chemical Property of 4-Methoxy-2-(methylthio)-5-pyrimidinecarboxylic acid

Chemical Property:

• Vapor Pressure: 5.53E-07mmHg at 25°C
• Melting Point: 170 °C
• Boiling Point: 396oC at 760 mmHg
• PKA: 2.71±0.10(Predicted)
• Flash Point: 193.3oC
• PSA: 97.61000
• Density: 1.43g/cm3
• LogP: 0.90530
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 200.02556330
• Heavy Atom Count: 13
• Complexity: 191

Purity/Quality:

97% ^*data from raw suppliers

4-METHOXY-2-(METHYLTHIO)-5-PYRIMIDINECARBOXYLIC ACID 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=NC(=NC=C1C(=O)O)SC

Technology Process of 4-Methoxy-2-(methylthio)-5-pyrimidinecarboxylic acid

There total 1 articles about 4-Methoxy-2-(methylthio)-5-pyrimidinecarboxylic 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: 66.25%

methanol (67-56-1) + 4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester (5909-24-0) → 4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid (84332-06-9)

Guidance literature:

With sodium hydroxide; at 20 ℃; for 3h;

Reference yield:

4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid (84332-06-9) → C17H15N3O5S

Guidance literature:

Multi-step reaction with 3 steps

1.1: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 4 h / 20 °C / Cooling with ice

1.2: 3.3 h / 20 °C / Inert atmosphere; Cooling with ice

2.1: toluene / 45 °C

2.2: 6 h / 100 °C

2.3: 105 °C / Inert atmosphere

3.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 5.5 h / 20 °C / Cooling with ice

With oxalyl dichloride; 3-chloro-benzenecarboperoxoic acid; In dichloromethane; N,N-dimethyl-formamide; toluene;

Reference yield:

4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid (84332-06-9) → 2-(methylthio)-5-oxo-8-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid ethyl ester (100426-81-1)

Guidance literature:

Multi-step reaction with 2 steps

1.1: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 4 h / 20 °C / Cooling with ice

1.2: 3.3 h / 20 °C / Inert atmosphere; Cooling with ice

2.1: toluene / 45 °C

2.2: 6 h / 100 °C

2.3: 105 °C / Inert atmosphere

With oxalyl dichloride; In dichloromethane; N,N-dimethyl-formamide; toluene;

upstream raw materials:

methanol

4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester

Downstream raw materials:

methyl 4-methoxy-2-(methylthio)pyrimidine-5-carboxylate

2-(methylthio)-5-oxo-8-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid ethyl ester

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