111298-53-4
7-(2-(DIETHYLAMINO)ETHYL)THEOPHYLLINE NICOTINATE
Name7-(2-(DIETHYLAMINO)ETHYL)THEOPHYLLINE NICOTINATE
FormulaC13 H21 N5 O2 . C6 H5 N O2
1Identification
【Name】
7-(2-(DIETHYLAMINO)ETHYL)THEOPHYLLINE NICOTINATE
【CAS】
【MDL】
MFCD01682340
【English Synonyms】
【Formula】
C13 H21 N5 O2 . C6 H5 N O2
【MolWeight】
402.452
【Inchi】
InChI=1S/C13H21N5O2.C6H5NO2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3;8-6(9)5-2-1-3-7-4-5/h9H,5-8H2,1-4H3;1-4H,(H,8,9)
【InChIKey】
InChIKey=YPKFKGXBFMNJEE-UHFFFAOYSA-N
【SMILES】
CCN(CC)CCn1cnc2c1c(=O)n(c(=O)n2C)C.c1cc(cnc1)C(=O)O
【MOL File】
7-(2-(DIETHYLAMINO)E….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:7
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
7-(2-(DIETHYLAMINO)ETHYL)THEOPHYLLINE NICOTINATE.cml