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130292-74-9 | 1,7-Phenanthroline-2,8-dicarboxylic acid, 1,4,7,10-tetrahydro-6-(1-methylbutyl)-4,10-dioxo-, 2,8-dimethyl ester
CAS No: 130292-74-9 Catalog No: AG000U8P MDL No:
Product Description
Catalog Number:
AG000U8P
Chemical Name:
1,7-Phenanthroline-2,8-dicarboxylic acid, 1,4,7,10-tetrahydro-6-(1-methylbutyl)-4,10-dioxo-, 2,8-dimethyl ester
CAS Number:
130292-74-9
Molecular Formula:
C21H22N2O6
Molecular Weight:
398.4092
IUPAC Name:
dimethyl 4,10-dioxo-6-pentan-2-yl-1,7-dihydro-1,7-phenanthroline-2,8-dicarboxylate
InChI:
InChI=1S/C21H22N2O6/c1-5-6-10(2)11-7-12-15(24)8-13(20(26)28-3)23-19(12)17-16(25)9-14(21(27)29-4)22-18(11)17/h7-10H,5-6H2,1-4H3,(H,22,25)(H,23,24)
InChI Key:
MVUNPZYBLKWFHW-UHFFFAOYSA-N
SMILES:
CCCC(c1cc2c(=O)cc([nH]c2c2c1[nH]c(cc2=O)C(=O)OC)C(=O)OC)C
Properties
Complexity:
786
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.148g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
398.415g/mol
Monoisotopic Mass:
398.148g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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