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19013-03-7 | Ethanone, 1-(7-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-
CAS No: 19013-03-7 Catalog No: AG002ED3 MDL No:MFCD00597242
Product Description
Catalog Number:
AG002ED3
Chemical Name:
Ethanone, 1-(7-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-
CAS Number:
19013-03-7
Molecular Formula:
C13H14O3
Molecular Weight:
218.2485
MDL Number:
MFCD00597242
IUPAC Name:
1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone
InChI:
InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3
InChI Key:
SVUVYHFYZBCYRF-UHFFFAOYSA-N
SMILES:
CC(=O)c1cc2C=CC(Oc2cc1O)(C)C
UNII:
O9Y1UY34HC
NSC Number:
363789
Properties
Complexity:
319
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:
1
Isotope Atom Count:
0
Molecular Weight:
218.252g/mol
Monoisotopic Mass:
218.094g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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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