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1216406-90-4 | 3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-, 3-ethyl 5-methyl ester, ethanedioate (1:1)
CAS No: 1216406-90-4 Catalog No: AG0015H1 MDL No:
Product Description
Catalog Number:
AG0015H1
Chemical Name:
3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-, 3-ethyl 5-methyl ester, ethanedioate (1:1)
CAS Number:
1216406-90-4
Molecular Formula:
C22H25ClN2O9
Molecular Weight:
496.8949
IUPAC Name:
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate;oxalic acid
InChI:
InChI=1S/C20H23ClN2O5.C2H2O4/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;3-1(4)2(5)6/h5-8H,4,9-11,22H2,1-3H3;(H,3,4)(H,5,6)
InChI Key:
VAHKAMHZXZAAGV-UHFFFAOYSA-N
SMILES:
OC(=O)C(=O)O.NCCOCc1nc(C)c(c(c1C(=O)OCC)c1ccccc1Cl)C(=O)OC
Properties
Complexity:
592
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
496.125g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
496.897g/mol
Monoisotopic Mass:
496.125g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
175A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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