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1138-60-9 | Benzoic acid, 3,4,5-trihydroxy-, 1-methylethyl ester
CAS No: 1138-60-9 Catalog No: AG0009QC MDL No:MFCD00016424
Product Description
Catalog Number:
AG0009QC
Chemical Name:
Benzoic acid, 3,4,5-trihydroxy-, 1-methylethyl ester
CAS Number:
1138-60-9
Molecular Formula:
C10H12O5
Molecular Weight:
212.1993
MDL Number:
MFCD00016424
IUPAC Name:
propan-2-yl 3,4,5-trihydroxybenzoate
InChI:
InChI=1S/C10H12O5/c1-5(2)15-10(14)6-3-7(11)9(13)8(12)4-6/h3-5,11-13H,1-2H3
InChI Key:
TXGSOSAONMOPDL-UHFFFAOYSA-N
SMILES:
CC(OC(=O)c1cc(O)c(c(c1)O)O)C
EC Number:
214-515-5
UNII:
5O3N4U82G7
Properties
Complexity:
216
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.068g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
212.201g/mol
Monoisotopic Mass:
212.068g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| Homogeneous screening assay for human tankyrase. | Journal of biomolecular screening 20120601 |
| Isopropyl 3,4,5-trihy-droxy-benzoate. | Acta crystallographica. Section E, Structure reports online 20120301 |
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