149022-19-5
QUIN 2 POTASSIUM SALT HYDRATE
NameQUIN 2 POTASSIUM SALT HYDRATE
FormulaC26 H24 N3 O10 . 3 K . H2 O
1Identification
【Name】
QUIN 2 POTASSIUM SALT HYDRATE
【CAS】
【MDL】
MFCD00167201
【English Synonyms】
【Formula】
C26 H24 N3 O10 . 3 K . H2 O
【MolWeight】
673.795
【Inchi】
InChI=1S/C26H27N3O10.3K.H2O/c1-15-3-6-19(28(10-22(30)31)11-23(32)33)21(7-15)39-14-17-5-4-16-8-18(38-2)9-20(26(16)27-17)29(12-24(34)35)13-25(36)37;;;;/h3-9H,10-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37);;;;1H2/q;3*+1;/p-3
【InChIKey】
InChIKey=LXMIVGRLKMXUAL-UHFFFAOYSA-K
【SMILES】
Cc1ccc(c(c1)OCc2ccc3cc(cc(c3n2)N(CC(=O)O)CC(=O)[O-])OC)N(CC(=O)[O-])CC(=O)[O-].O.[K+].[K+].[K+]
【MOL File】
QUIN 2 POTASSIUM SAL….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:13
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
【WGK Germany】
3
4CML File
QUIN 2 POTASSIUM SALT HYDRATE.cml