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14208-79-8 | 3H-Phenoxazine-1,9-dicarboxylic acid, 2-hydroxy-4,6-dimethyl-3-oxo-, 1,9-dibutyl ester
CAS No: 14208-79-8 Catalog No: AG001HQ5 MDL No:
Product Description
Catalog Number:
AG001HQ5
Chemical Name:
3H-Phenoxazine-1,9-dicarboxylic acid, 2-hydroxy-4,6-dimethyl-3-oxo-, 1,9-dibutyl ester
CAS Number:
14208-79-8
Molecular Formula:
C24H27NO7
Molecular Weight:
441.4737
IUPAC Name:
dibutyl 4,6-dimethyl-2,3-dioxo-10H-phenoxazine-1,9-dicarboxylate
InChI:
InChI=1S/C24H27NO7/c1-5-7-11-30-23(28)15-10-9-13(3)21-17(15)25-18-16(24(29)31-12-8-6-2)20(27)19(26)14(4)22(18)32-21/h9-10,25H,5-8,11-12H2,1-4H3
InChI Key:
SCKPSTSHPQQZJN-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)c1ccc(c2c1nc1c(o2)c(C)c(=O)c(c1C(=O)OCCCC)O)C
NSC Number:
97116
Properties
Complexity:
856
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
441.179g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
441.48g/mol
Monoisotopic Mass:
441.179g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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