2-[[2-(3,4-Dimethylphenoxy)acetyl]carbamothioylamino]-3,5-diiodobenzoic acid

Base Information

• Chemical Name: 2-[[2-(3,4-Dimethylphenoxy)acetyl]carbamothioylamino]-3,5-diiodobenzoic acid
• CAS No.: 536977-65-8
• Molecular Formula: C18H16I2N2O4S
• Molecular Weight: 610.2
• DSSTox Substance ID: DTXSID00390690
• Mol file: 536977-65-8.mol

Synonyms:536977-65-8;DTXSID00390690;2-[[2-(3,4-dimethylphenoxy)acetyl]carbamothioylamino]-3,5-diiodobenzoic acid;AKOS000293686

Chemical Property of 2-[[2-(3,4-Dimethylphenoxy)acetyl]carbamothioylamino]-3,5-diiodobenzoic acid

Chemical Property:

• PKA: 2.76±0.36(Predicted)
• PSA: 130.28000
• Density: 1.965±0.06 g/cm3(Predicted)
• LogP: 5.16360
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 609.89202
• Heavy Atom Count: 27
• Complexity: 566

Purity/Quality:

2-[[[[(3,4-DIMETHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-3,5-DIIODO-BENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)OCC(=O)NC(=S)NC2=C(C=C(C=C2I)I)C(=O)O)C