2-(Benzylthio)-4-hydroxy-5-pyrimidinecarboxylic acid

Base Information

• Chemical Name: 2-(Benzylthio)-4-hydroxy-5-pyrimidinecarboxylic acid
• CAS No.: 93185-33-2
• Molecular Formula: C12H10N2O3S
• Molecular Weight: 262.28400
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID10388149
• Wikidata: Q82182911
• ChEMBL ID: CHEMBL5076580
• Mol file: 93185-33-2.mol

Synonyms:93185-33-2;2-(BENZYLTHIO)-4-HYDROXY-5-PYRIMIDINECARBOXYLIC ACID;2-(benzylthio)-4-hydroxypyrimidine-5-carboxylic acid;2-benzylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid;CHEMBL5076580;F3055-0614;DTXSID10388149;HMS1603C02;BDBM50580323;MFCD02675547;AKOS002236036;SB59930;VU0508011-1;SR-01000305096;2-(benzylthio)-4-hydroxypyrimidine-5-carboxylicacid;SR-01000305096-1;2-(Benzylsulfanyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid;2-(benzylthio)-4-hydroxy-5-pyrimidinecarboxylic acid, AldrichCPR

Chemical Property of 2-(Benzylthio)-4-hydroxy-5-pyrimidinecarboxylic acid

Chemical Property:

• Vapor Pressure: 6.42E-11mmHg at 25°C
• Boiling Point: 502.5oC at 760 mmHg
• Flash Point: 257.7oC
• PSA: 108.61000
• Density: 1.42g/cm3
• LogP: 2.17270
• XLogP3: 2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 262.04121336
• Heavy Atom Count: 18
• Complexity: 412

Purity/Quality:

2-(Benzylthio)-4-hydroxypyrimidine-5-carboxylicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CSC2=NC=C(C(=O)N2)C(=O)O

Technology Process of 2-(Benzylthio)-4-hydroxy-5-pyrimidinecarboxylic acid

There total 3 articles about 2-(Benzylthio)-4-hydroxy-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: 88.0%

Ethyl 4-Hydroxy-2-(benzylthio)pyrimidine-5-carboxylate (93185-32-1) → 4-Hydroxy-2-(benzylthio)pyrimidine-5-carboxylic Acid (93185-33-2)

Guidance literature:

With potassium hydroxide; In ethanol; Heating;

DOI:10.1021/jo00200a050

Reference yield:

benzyl chloride (100-44-7) → 4-Hydroxy-2-(benzylthio)pyrimidine-5-carboxylic Acid (93185-33-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 62 percent / NaOEt / ethanol / 3 h / Heating

2: 88 percent / KOH / aq. ethanol / Heating

With potassium hydroxide; sodium ethanolate; In ethanol;

DOI:10.1021/jo00200a050

Reference yield:

Ethyl 4-Hydroxy-2-mercaptopyrimidine-5-carboxylate (38026-46-9) → 4-Hydroxy-2-(benzylthio)pyrimidine-5-carboxylic Acid (93185-33-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 62 percent / NaOEt / ethanol / 3 h / Heating

2: 88 percent / KOH / aq. ethanol / Heating

With potassium hydroxide; sodium ethanolate; In ethanol;

DOI:10.1021/jo00200a050

upstream raw materials:

Ethyl 4-Hydroxy-2-(benzylthio)pyrimidine-5-carboxylate

benzyl chloride

Ethyl 4-Hydroxy-2-mercaptopyrimidine-5-carboxylate