152271-10-8
1-PROPANONE, 1-(4-(2-HYDROXY-3-(1-PYRROLIDINYL)PROPOXY)-3-(PROPOXYMETH YL)PHENYL)-, (E)-2-BUTENEDIOATE (2:1) (SALT)
Name1-PROPANONE, 1-(4-(2-HYDROXY-3-(1-PYRROLIDINYL)PROPOXY)-3-(PROPOXYMETH YL)PHENYL)-, (E)-2-BUTENEDIOATE (2:1) (SALT)
Formula2 C20 H31 N O4 . C4 H4 O4
1Identification
【Name】
1-PROPANONE, 1-(4-(2-HYDROXY-3-(1-PYRROLIDINYL)PROPOXY)-3-(PROPOXYMETH YL)PHENYL)-, (E)-2-BUTENEDIOATE (2:1) (SALT)
【CAS】
【MDL】
MFCD01696479
【English Synonyms】
【Formula】
2 C20 H31 N O4 . C4 H4 O4
【MolWeight】
815.007
【Inchi】
InChI=1S/2C20H31NO4.C4H4O4/c2*1-3-11-24-14-17-12-16(19(23)4-2)7-8-20(17)25-15-18(22)13-21-9-5-6-10-21;5-3(6)1-2-4(7)8/h2*7-8,12,18,22H,3-6,9-11,13-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
【InChIKey】
InChIKey=CUDVCTHRAMFFPA-WXXKFALUSA-N
【SMILES】
CCCOCc1cc(ccc1OCC(CN2CCCC2)O)C(=O)CC.CCCOCc1cc(ccc1OCC(CN2CCCC2)O)C(=O)CC.C(=C/C(=O)O)\C(=O)O
【MOL File】
1-PROPANONE, 1-(4-(2….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:5
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1-PROPANONE, 1-(4-(2-HYDROXY-3-(1-PYRROLIDINYL)PROPOXY)-3-(PROPOXYMETH YL)PHENYL)-, (E)-2-BUTENEDIOATE (2:1) (SALT).cml