939968-45-3
6-(3-(4-(TRIFLUOROMETHYL)PYRIDIN-2-YL)UREIDO)PYRIDINE-3-BORONIC ACID PINACOL ESTER
Name6-(3-(4-(TRIFLUOROMETHYL)PYRIDIN-2-YL)UREIDO)PYRIDINE-3-BORONIC ACID PINACOL ESTER
FormulaC18 H20 B F3 N4 O3
1Identification
【Name】
6-(3-(4-(TRIFLUOROMETHYL)PYRIDIN-2-YL)UREIDO)PYRIDINE-3-BORONIC ACID PINACOL ESTER
【CAS】
【MDL】
MFCD13191371
【English Synonyms】
【Formula】
C18 H20 B F3 N4 O3
【MolWeight】
408.186
【Inchi】
InChI=1S/C18H20BF3N4O3/c1-16(2)17(3,4)29-19(28-16)12-5-6-13(24-10-12)25-15(27)26-14-9-11(7-8-23-14)18(20,21)22/h5-10H,1-4H3,(H2,23,24,25,26,27)
【InChIKey】
InChIKey=TXJIUHWJAOAVNW-UHFFFAOYSA-N
【SMILES】
B1(OC(C(O1)(C)C)(C)C)c2ccc(nc2)NC(=O)Nc3cc(ccn3)C(F)(F)F
【MOL File】
6-(3-(4-(TRIFLUOROME….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:7
XLogP3:3.0
Bulk/Fine:FB
3Material Safety Data Sheet(MSDS)
4CML File
6-(3-(4-(TRIFLUOROMETHYL)PYRIDIN-2-YL)UREIDO)PYRIDINE-3-BORONIC ACID PINACOL ESTER.cml