Methyl 2-({[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}sulfamoyl)-3-methylbenzoate

Basic Information

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CAS Number

126535-15-7

Molecular Formula

C17H19F3N6O6S

Molecular Weight

492.44 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

160-163°

Boiling Point

°Cat760mmHg

Density

1.493

Refractive Index

1.555

SMILES

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CC1=C(C(=CC=C1)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C

InChI

InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)

InChIKey

IMEVJVISCHQJRM-UHFFFAOYSA-N

LogP

1.4841199999999997

pKa

4.4(at 25℃)

Topological Polar Surface Area

152.71 Å²

Hydrogen Bond Donor/Acceptor

2 / 12

Complexity

793

Safety Information

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Toxicity

LD50 orally in rats: >5000 mg/kg; dermally in rabbits: >2000 mg/kg (Peeples)

Synonyms & References

English

Triflusulfuron methyl ester
CHEBI:82047
DPX 66037
methyl 2-(N-((4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl)carbamoyl)sulfamoyl)-3-methylbenzoate
Triflusulfuron-methyl [ISO]
methyl 2-[({[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}amino)sulfonyl]-3-methylbenzoate
AMY22354
NCGC00164313-02
methyl 2-[4-dimethylamino-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-ylcarbamoylsulfamoyl]-m-toluate
EN300-19653444
Benzoic acid, 2-[[[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]carbonyl]amino]sulfonyl]-3-methyl-, methyl ester
DPX66037
AKOS015895276
BS-42108
2-[[[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-oxomethyl]sulfamoyl]-3-methylbenzoic acid methyl ester
FT-0631122
DTXSID2032502
DPX-66037
Triflusulfuron-methyl
Z3234882788
Triflusulfuron-methyl, PESTANAL(R), analytical standard
methyl 2-({[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}sulfamoyl)-3-methylbenzoate
methyl 2-[[4-(dimethylamino)-6-[2,2,2-tris(fluoranyl)ethoxy]-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methyl-benzoate
126535-15-7
Benzoic acid, 2-(((((4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl)amino)carbonyl)amino)sulfonyl)-3-methyl-, methyl ester
UNII-Y8AR13FYC0
SCHEMBL55457
NCGC00164313-01
C18901
Methyl 2-({[4-dimethylamino-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2- yl]carbamoyl}sulfamoyl)-3-methylbenzoate
METHYL 2-((((4-(DIMETHYLAMINO)-6-(2,2,2-TRIFLUOROETHOXY)-1,3,5-TRIAZIN-2-YL)AMINO)CARBONYL)AMINO)SULFONYL)-3-METHYLBENZOATE

MDL Number

MFCD03095701

FAQ

What are the physical and chemical properties of Methyl 2-({[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}sulfamoyl)-3-methylbenzoate (CAS: 126535-15-7)?

Methyl 2-({[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}sulfamoyl)-3-methylbenzoate (CAS: 126535-15-7) is a crystalline compound with a molecular weight of approximately 649.6 g/mol. It has a low solubility in water but is soluble in organic solvents. Reactivity-wise, it is stable under normal conditions but may react with strong bases or acids. It is sensitive to heat and light, and prolonged exposure can lead to degradation.

How is Methyl 2-({[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}sulfamoyl)-3-methylbenzoate (CAS: 126535-15-7) typically synthesized?

Methyl 2-({[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}sulfamoyl)-3-methylbenzoate (CAS: 126535-15-7) is synthesized via a multistep reaction involving the coupling of a sulfamoyl chloride with a 1,3,5-triazine derivative. The reaction is catalyzed by a palladium-based catalyst, and the product is obtained with good to excellent yield. The process involves careful control of temperature and reaction time to ensure the desired product is formed.

What industries use Methyl 2-({[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}sulfamoyl)-3-methylbenzoate (CAS: 126535-15-7)?

Methyl 2-({[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}sulfamoyl)-3-methylbenzoate (CAS: 126535-15-7) is used primarily in the pharmaceutical industry for its bioavailability and stability. It is also utilized in the polymer industry as an additive for enhancing the properties of plastics. Additionally, it can be used in sensor technology for certain analytical applications due to its unique chemical structure.

What precautions should be taken when handling Methyl 2-({[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}sulfamoyl)-3-methylbenzoate (CAS: 126535-15-7)?

When handling Methyl 2-({[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}sulfamoyl)-3-methylbenzoate (CAS: 126535-15-7), it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood due to its potential to release toxic vapors. In case of a spill, it should be cleaned up carefully, and the area should be decontaminated. Always consult the Safety Data Sheet (SDS) for detailed handling and disposal instructions.