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14503-28-7 | 1,2,3-Benzenetriol, 4-butyl-
CAS No: 14503-28-7 Catalog No: AG001KHP MDL No:
Product Description
Catalog Number:
AG001KHP
Chemical Name:
1,2,3-Benzenetriol, 4-butyl-
CAS Number:
14503-28-7
Molecular Formula:
C10H14O3
Molecular Weight:
182.2164
IUPAC Name:
4-butylbenzene-1,2,3-triol
InChI:
InChI=1S/C10H14O3/c1-2-3-4-7-5-6-8(11)10(13)9(7)12/h5-6,11-13H,2-4H2,1H3
InChI Key:
GQXLTCORASWCDH-UHFFFAOYSA-N
SMILES:
CCCCc1ccc(c(c1O)O)O
NSC Number:
43566
Properties
Complexity:
149
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.094g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
182.219g/mol
Monoisotopic Mass:
182.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| The synthesis, structure and activity evaluation of pyrogallol and catechol derivatives as Helicobacter pylori urease inhibitors. | European journal of medicinal chemistry 20101101 |
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