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114319-11-8 | 1H-Pyrazolo[3,4-b]pyridine-1-ethanol, 3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-, 1-acetate
CAS No: 114319-11-8 Catalog No: AG000B2O MDL No:
Product Description
Catalog Number:
AG000B2O
Chemical Name:
1H-Pyrazolo[3,4-b]pyridine-1-ethanol, 3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-, 1-acetate
CAS Number:
114319-11-8
Molecular Formula:
C24H31N3O3
Molecular Weight:
409.5212
IUPAC Name:
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate
InChI:
InChI=1S/C24H31N3O3/c1-15(28)30-12-11-27-22-17(9-8-10-25-22)20(26-27)16-13-18(23(2,3)4)21(29)19(14-16)24(5,6)7/h8-10,13-14,29H,11-12H2,1-7H3
InChI Key:
AFFGBZMJMCXQEH-UHFFFAOYSA-N
SMILES:
CC(=O)OCCn1nc(c2c1nccc2)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Properties
Complexity:
574
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
409.237g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
409.53g/mol
Monoisotopic Mass:
409.237g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
77.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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