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2293-60-9 | Benzenepropanoic acid, β-hydroxy-β-methyl-, ethyl ester
CAS No: 2293-60-9 Catalog No: AG002LJK MDL No:MFCD00554351
Product Description
Catalog Number:
AG002LJK
Chemical Name:
Benzenepropanoic acid, β-hydroxy-β-methyl-, ethyl ester
CAS Number:
2293-60-9
Molecular Formula:
C12H16O3
Molecular Weight:
208.2536
MDL Number:
MFCD00554351
IUPAC Name:
ethyl 3-hydroxy-3-phenylbutanoate
InChI:
InChI=1S/C12H16O3/c1-3-15-11(13)9-12(2,14)10-7-5-4-6-8-10/h4-8,14H,3,9H2,1-2H3
InChI Key:
RBHSZNSXPDPHSH-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC(c1ccccc1)(O)C
Properties
Complexity:
209
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.11g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
208.257g/mol
Monoisotopic Mass:
208.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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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