530155-16-9
5-BROMO-2-[[[[(3,4-DIMETHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
Name5-BROMO-2-[[[[(3,4-DIMETHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
FormulaC18 H17 Br N2 O4 S
1Identification
【Name】
5-BROMO-2-[[[[(3,4-DIMETHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID
【CAS】
【MDL】
MFCD03565322
【English Synonyms】
【Formula】
C18 H17 Br N2 O4 S
【MolWeight】
437.312
【Inchi】
InChI=1S/C18H17BrN2O4S/c1-10-3-5-13(7-11(10)2)25-9-16(22)21-18(26)20-15-6-4-12(19)8-14(15)17(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H2,20,21,22,26)
【InChIKey】
InChIKey=ZAYPQQQWUIVRPJ-UHFFFAOYSA-N
【SMILES】
Cc1ccc(cc1C)OCC(=O)NC(=S)Nc2ccc(cc2C(=O)O)Br
【MOL File】
5-BROMO-2-[[[[(3,4-D….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:6
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
5-BROMO-2-[[[[(3,4-DIMETHYLPHENOXY)ACETYL]AMINO]THIOXOMETHYL]AMINO]-BENZOIC ACID.cml