856956-25-7
1-BENZYL-4,5-DICARBOXY-3-HYDROXY-2-PHENYL-PYRIDINIUM
Name1-BENZYL-4,5-DICARBOXY-3-HYDROXY-2-PHENYL-PYRIDINIUM
1Identification
【Name】
1-BENZYL-4,5-DICARBOXY-3-HYDROXY-2-PHENYL-PYRIDINIUM
【CAS】
【MDL】
MFCD16878197
【English Synonyms】
【Formula】
C20 H16 N O5
【MolWeight】
350.348
【Inchi】
InChI=1S/C20H15NO5/c22-18-16(20(25)26)15(19(23)24)12-21(11-13-7-3-1-4-8-13)17(18)14-9-5-2-6-10-14/h1-10,12H,11H2,(H2-,22,23,24,25,26)/p+1
【InChIKey】
InChIKey=ORWHQIAFEHWARU-UHFFFAOYSA-O
【SMILES】
c1ccc(cc1)C[n+]2cc(c(c(c2c3ccccc3)O)C(=O)O)C(=O)O
【MOL File】
1-BENZYL-4,5-DICARBO….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:6
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1-BENZYL-4,5-DICARBOXY-3-HYDROXY-2-PHENYL-PYRIDINIUM.cml