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14617-02-8 | Benzenebutanoic acid, 2-hydroxy-4-methoxy-γ-oxo-
CAS No: 14617-02-8 Catalog No: AG001DRE MDL No:
Product Description
Catalog Number:
AG001DRE
Chemical Name:
Benzenebutanoic acid, 2-hydroxy-4-methoxy-γ-oxo-
CAS Number:
14617-02-8
Molecular Formula:
C11H12O5
Molecular Weight:
224.2100
IUPAC Name:
4-(2-hydroxy-4-methoxyphenyl)-4-oxobutanoic acid
InChI:
InChI=1S/C11H12O5/c1-16-7-2-3-8(10(13)6-7)9(12)4-5-11(14)15/h2-3,6,13H,4-5H2,1H3,(H,14,15)
InChI Key:
MMMHZBODZRNHIN-UHFFFAOYSA-N
SMILES:
COc1ccc(c(c1)O)C(=O)CCC(=O)O
NSC Number:
78012
Properties
Complexity:
263
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.068g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
224.212g/mol
Monoisotopic Mass:
224.068g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
83.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
Literature
| Title | Journal |
|---|---|
| The in silico screening and X-ray structure analysis of the inhibitor complex of Plasmodium falciparum orotidine 5'-monophosphate decarboxylase. | Journal of biochemistry 20120801 |
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