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1261268-85-2 | Butanoic acid, 3-oxo-, 2-[4-(diphenylmethyl)-1-piperazinyl]ethyl ester, ethanedioate (1:1)
CAS No: 1261268-85-2 Catalog No: AG000RP6 MDL No:MFCD18375230
Product Description
Catalog Number:
AG000RP6
Chemical Name:
Butanoic acid, 3-oxo-, 2-[4-(diphenylmethyl)-1-piperazinyl]ethyl ester, ethanedioate (1:1)
CAS Number:
1261268-85-2
Molecular Formula:
C25H30N2O7
Molecular Weight:
470.5149
MDL Number:
MFCD18375230
IUPAC Name:
2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate;oxalic acid
InChI:
InChI=1S/C23H28N2O3.C2H2O4/c1-19(26)18-22(27)28-17-16-24-12-14-25(15-13-24)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21;3-1(4)2(5)6/h2-11,23H,12-18H2,1H3;(H,3,4)(H,5,6)
InChI Key:
VGYLHXBAEHXIPS-UHFFFAOYSA-N
SMILES:
OC(=O)C(=O)O.O=C(CC(=O)C)OCCN1CCN(CC1)C(c1ccccc1)c1ccccc1
Properties
Complexity:
544
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
470.205g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
470.522g/mol
Monoisotopic Mass:
470.205g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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