79449-98-2
CABASTINE
Name
CABASTINE
Formula
C26 H29 F N2 O2
MolWeight
420.525
1Identification
【Name】
CABASTINE
【CAS】
【MDL】
MFCD00865696
【English Synonyms】
【Formula】
C26 H29 F N2 O2
【MolWeight】
420.525
【Inchi】
InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23-,25-,26-/m0/s1
【InChIKey】
InChIKey=ZCGOMHNNNFPNMX-DOSFMOCYSA-N
【SMILES】
C[C@H]1CN(CC[C@]1(c2ccccc2)C(=O)O)[C@H]3CC[C@](CC3)(C#N)c4ccc(cc4)F
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:4
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
CABASTINE.cml
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