43060-56-6
4-(2-((2-(DIETHYLAMINO)ETHYL)AMINO)-2-OXOETHOXY)BENZENEACETIC ACID CAL CIUM SALT DIHYDRATE
Name4-(2-((2-(DIETHYLAMINO)ETHYL)AMINO)-2-OXOETHOXY)BENZENEACETIC ACID CAL CIUM SALT DIHYDRATE
FormulaC32 H46 Ca N4 O8 . 2 H2 O
1Identification
【Name】
4-(2-((2-(DIETHYLAMINO)ETHYL)AMINO)-2-OXOETHOXY)BENZENEACETIC ACID CAL CIUM SALT DIHYDRATE
【CAS】
【MDL】
MFCD01745777
【English Synonyms】
【Formula】
C32 H46 Ca N4 O8 . 2 H2 O
【MolWeight】
690.843
【Inchi】
InChI=1S/2C16H24N2O4.Ca.2H2O/c2*1-3-18(4-2)10-9-17-15(19)12-22-14-7-5-13(6-8-14)11-16(20)21;;;/h2*5-8H,3-4,9-12H2,1-2H3,(H,17,19)(H,20,21);;2*1H2/q;;+2;;/p-2
【InChIKey】
InChIKey=JFUOAQRZAPWCGU-UHFFFAOYSA-L
【SMILES】
CCN(CC)CCNC(=O)COc1ccc(cc1)CC(=O)O[Ca]OC(=O)Cc2ccc(cc2)OCC(=O)NCCN(CC)CC.O.O
【MOL File】
4-(2-((2-(DIETHYLAMI….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:12
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
4-(2-((2-(DIETHYLAMINO)ETHYL)AMINO)-2-OXOETHOXY)BENZENEACETIC ACID CAL CIUM SALT DIHYDRATE.cml