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1774-12-5 | 1,3-Cyclohexanedione, 5-(4-methoxyphenyl)-
CAS No: 1774-12-5 Catalog No: AG0025AX MDL No:MFCD00104791
Product Description
Catalog Number:
AG0025AX
Chemical Name:
1,3-Cyclohexanedione, 5-(4-methoxyphenyl)-
CAS Number:
1774-12-5
Molecular Formula:
C13H14O3
Molecular Weight:
218.2485
MDL Number:
MFCD00104791
IUPAC Name:
5-(4-methoxyphenyl)cyclohexane-1,3-dione
InChI:
InChI=1S/C13H14O3/c1-16-13-4-2-9(3-5-13)10-6-11(14)8-12(15)7-10/h2-5,10H,6-8H2,1H3
InChI Key:
AHYCBDWPHFFKFK-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C1CC(=O)CC(=O)C1
NSC Number:
405978
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.094g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
218.252g/mol
Monoisotopic Mass:
218.094g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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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