5106-00-3
(S)-3-(4-HYDROXY-3-NITRO-PHENYL)-2-(2,2,2-TRIFLUORO-ACETYLAMINO)-PROPIONIC ACID METHYL ESTER
Name(S)-3-(4-HYDROXY-3-NITRO-PHENYL)-2-(2,2,2-TRIFLUORO-ACETYLAMINO)-PROPIONIC ACID METHYL ESTER
1Identification
【Name】
(S)-3-(4-HYDROXY-3-NITRO-PHENYL)-2-(2,2,2-TRIFLUORO-ACETYLAMINO)-PROPIONIC ACID METHYL ESTER
【CAS】
【MDL】
MFCD09878838
【English Synonyms】
【Formula】
C12 H11 F3 N2 O6
【MolWeight】
336.221
【Inchi】
InChI=1S/C12H11F3N2O6/c1-23-10(19)7(16-11(20)12(13,14)15)4-6-2-3-9(18)8(5-6)17(21)22/h2-3,5,7,18H,4H2,1H3,(H,16,20)/t7-/m0/s1
【InChIKey】
InChIKey=ZGAYOJCPMFXFRG-ZETCQYMHSA-N
【SMILES】
COC(=O)[C@H](Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)C(F)(F)F
【MOL File】
(S)-3-(4-HYDROXY-3-N….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:8
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
(S)-3-(4-HYDROXY-3-NITRO-PHENYL)-2-(2,2,2-TRIFLUORO-ACETYLAMINO)-PROPIONIC ACID METHYL ESTER.cml