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130292-73-8 | 1,7-Phenanthroline-2,8-dicarboxylic acid, 6-(1,1-dimethylpropyl)-1,4,7,10-tetrahydro-4,10-dioxo-, 2,8-dimethyl ester
CAS No: 130292-73-8 Catalog No: AG000U8Q MDL No:
Product Description
Catalog Number:
AG000U8Q
Chemical Name:
1,7-Phenanthroline-2,8-dicarboxylic acid, 6-(1,1-dimethylpropyl)-1,4,7,10-tetrahydro-4,10-dioxo-, 2,8-dimethyl ester
CAS Number:
130292-73-8
Molecular Formula:
C21H22N2O6
Molecular Weight:
398.4092
IUPAC Name:
dimethyl 6-(2-methylbutan-2-yl)-4,10-dioxo-1,7-dihydro-1,7-phenanthroline-2,8-dicarboxylate
InChI:
InChI=1S/C21H22N2O6/c1-6-21(2,3)11-7-10-14(24)8-12(19(26)28-4)22-17(10)16-15(25)9-13(20(27)29-5)23-18(11)16/h7-9H,6H2,1-5H3,(H,22,24)(H,23,25)
InChI Key:
BTTDRUVUGZZDBO-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(=O)c2c([nH]1)c(cc1c2[nH]c(cc1=O)C(=O)OC)C(CC)(C)C
Properties
Complexity:
812
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:
6
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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