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14617-06-2 | Benzenebutanoic acid, 2,4-dimethoxy-γ-oxo-
CAS No: 14617-06-2 Catalog No: AG001DRD MDL No:MFCD01098010
Product Description
Catalog Number:
AG001DRD
Chemical Name:
Benzenebutanoic acid, 2,4-dimethoxy-γ-oxo-
CAS Number:
14617-06-2
Molecular Formula:
C12H14O5
Molecular Weight:
238.2366
MDL Number:
MFCD01098010
IUPAC Name:
4-(2,4-dimethoxyphenyl)-4-oxobutanoic acid
InChI:
InChI=1S/C12H14O5/c1-16-8-3-4-9(11(7-8)17-2)10(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChI Key:
NRTGCJCRCNCNNC-UHFFFAOYSA-N
SMILES:
COc1cc(OC)ccc1C(=O)CCC(=O)O
NSC Number:
42472
Properties
Complexity:
276
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.084g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
238.239g/mol
Monoisotopic Mass:
238.084g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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