137864-45-0
BENZYL N-[(2'-(TRITYLTETRAZOL-5-YL-1,1'-BIPHENYL-4-YL]-METHYL-2-AMINO-3-METHYLBUTANOATE
NameBENZYL N-[(2'-(TRITYLTETRAZOL-5-YL-1,1'-BIPHENYL-4-YL]-METHYL-2-AMINO-3-METHYLBUTANOATE
1Identification
【Name】
BENZYL N-[(2'-(TRITYLTETRAZOL-5-YL-1,1'-BIPHENYL-4-YL]-METHYL-2-AMINO-3-METHYLBUTANOATE
【CAS】
【MDL】
MFCD09840047
【English Synonyms】
【Formula】
C45 H41 N5 O2
【MolWeight】
683.852
【Inchi】
InChI=1S/C45H41N5O2/c1-33(2)42(44(51)52-32-35-17-7-3-8-18-35)46-31-34-27-29-36(30-28-34)40-25-15-16-26-41(40)43-47-48-49-50(43)45(37-19-9-4-10-20-37,38-21-11-5-12-22-38)39-23-13-6-14-24-39/h3-30,33,42,46H,31-32H2,1-2H3
【InChIKey】
InChIKey=MGBJPNDAJWSIAT-UHFFFAOYSA-N
【SMILES】
CC(C)C(C(=O)OCc1ccccc1)NCc2ccc(cc2)c3ccccc3c4nnnn4C(c5ccccc5)(c6ccccc6)c7ccccc7
【MOL File】
BENZYL N-[(2'-(TRITY….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:7
XLogP3:9.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
BENZYL N-[(2'-(TRITYLTETRAZOL-5-YL-1,1'-BIPHENYL-4-YL]-METHYL-2-AMINO-3-METHYLBUTANOATE.cml