Benzoic acid, 4-(3,4-dihydro-4,4,6-trimethyl-2-thioxo-1(2H)-pyrimidinyl)-

Base Information

• Chemical Name: Benzoic acid, 4-(3,4-dihydro-4,4,6-trimethyl-2-thioxo-1(2H)-pyrimidinyl)-
• CAS No.: 68072-55-9
• Molecular Formula: C14H16N2O2S
• Molecular Weight: 276.359
• European Community (EC) Number: 268-349-3
• DSSTox Substance ID: DTXSID9071050
• Nikkaji Number: J289.002J
• Mol file: 68072-55-9.mol

Synonyms:68072-55-9;Benzoic acid, 4-(3,4-dihydro-4,4,6-trimethyl-2-thioxo-1(2H)-pyrimidinyl)-;EINECS 268-349-3;4-(3,4-Dihydro-4,4,6-trimethyl-2-thioxo-1(2H)-pyrimidinyl)benzoic acid;1-(p-Carboxyphenyl)-2-mercapto-4,4,6-trimethyl-1,4-dihydropyrimidine;DTXSID9071050;AKOS005209326;AKOS005209344;4-[(1,2,3,4-Tetrahydro-4,4,6-trimethyl-2-thioxopyrimidin)-1-yl]benzoic acid

Chemical Property of Benzoic acid, 4-(3,4-dihydro-4,4,6-trimethyl-2-thioxo-1(2H)-pyrimidinyl)-

Chemical Property:

• Vapor Pressure: 5.12E-08mmHg at 25°C
• Boiling Point: 426°C at 760 mmHg
• Flash Point: 211.5°C
• PSA: 91.70000
• Density: 1.31g/cm³
• LogP: 2.67360
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 276.09324893
• Heavy Atom Count: 19
• Complexity: 423

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(NC(=S)N1C2=CC=C(C=C2)C(=O)O)(C)C

Technology Process of Benzoic acid, 4-(3,4-dihydro-4,4,6-trimethyl-2-thioxo-1(2H)-pyrimidinyl)-

There total 2 articles about Benzoic acid, 4-(3,4-dihydro-4,4,6-trimethyl-2-thioxo-1(2H)-pyrimidinyl)- 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:

4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) + 4-isothiocyanato-4-methylpentan-2-one (27248-25-5) → 4-(4,4,6-trimethyl-2-thioxo-3,4-dihydro-2H-pyrimidin-1-yl)-benzoic acid (68072-55-9)

Guidance literature:

With water;

DOI:10.1021/ja01161a005

Reference yield:

water (7732-18-5) + 4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) + 4-isothiocyanato-4-methylpentan-2-one (27248-25-5) → 4-(4,4,6-trimethyl-2-thioxo-3,4-dihydro-2H-pyrimidin-1-yl)-benzoic acid (68072-55-9)

Guidance literature:

DOI:10.1021/ja01161a005

Reference yield:

1,4-Dihydro-4,4,6-trimethyl-1-(4-carboxyphenyl)-pyrimidine-2-thiol (68072-55-9) + ethyl bromoacetate (105-36-2) → 4-(2-Ethoxycarbonylmethylsulfanyl-4,4,6-trimethyl-4H-pyrimidin-1-yl)-benzoic acid

Guidance literature:

In methanol; water; at 35 ℃; Kinetics; Thermodynamic data; ΔH(excit.), ΔS(excit.), ΔG(excit.);

upstream raw materials:

4-amino-benzoic acid

4-isothiocyanato-4-methylpentan-2-one

water

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