583832-85-3
6-BROMO-1,2-DIHYDRO-2-[[4-(METHYLSULFONYL)PHENYL]METHYL]-1-OXO-4-PHENYL-3-ISOQUINOLINECARBOXYLIC ACID METHYL ESTER
Name6-BROMO-1,2-DIHYDRO-2-[[4-(METHYLSULFONYL)PHENYL]METHYL]-1-OXO-4-PHENYL-3-ISOQUINOLINECARBOXYLIC ACID METHYL ESTER
1Identification
【Name】
6-BROMO-1,2-DIHYDRO-2-[[4-(METHYLSULFONYL)PHENYL]METHYL]-1-OXO-4-PHENYL-3-ISOQUINOLINECARBOXYLIC ACID METHYL ESTER
【CAS】
【MDL】
MFCD18206798
【English Synonyms】
【Formula】
C25 H20 Br N O5 S
【MolWeight】
526.405
【Inchi】
InChI=1S/C25H20BrNO5S/c1-32-25(29)23-22(17-6-4-3-5-7-17)21-14-18(26)10-13-20(21)24(28)27(23)15-16-8-11-19(12-9-16)33(2,30)31/h3-14H,15H2,1-2H3
【InChIKey】
InChIKey=WNTHBRVKPVTIQB-UHFFFAOYSA-N
【SMILES】
COC(=O)c1c(c2cc(ccc2c(=O)n1Cc3ccc(cc3)S(=O)(=O)C)Br)c4ccccc4
【MOL File】
6-BROMO-1,2-DIHYDRO-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:6
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
6-BROMO-1,2-DIHYDRO-2-[[4-(METHYLSULFONYL)PHENYL]METHYL]-1-OXO-4-PHENYL-3-ISOQUINOLINECARBOXYLIC ACID METHYL ESTER.cml