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878431-90-4 | 4-(4-ETHOXY-3-METHYLPHENYL)BUTANOIC ACID
CAS No: 878431-90-4 Catalog No: AG004GZF MDL No:MFCD06810378
Product Description
Catalog Number:
AG004GZF
Chemical Name:
4-(4-ETHOXY-3-METHYLPHENYL)BUTANOIC ACID
CAS Number:
878431-90-4
Molecular Formula:
C13H18O3
Molecular Weight:
222.2802
MDL Number:
MFCD06810378
IUPAC Name:
4-(4-ethoxy-3-methylphenyl)butanoic acid
InChI:
InChI=1S/C13H18O3/c1-3-16-12-8-7-11(9-10(12)2)5-4-6-13(14)15/h7-9H,3-6H2,1-2H3,(H,14,15)
InChI Key:
RTUPESKXAWIZEA-UHFFFAOYSA-N
SMILES:
CCOc1ccc(cc1C)CCCC(=O)O
Properties
Complexity:
215
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.284g/mol
Monoisotopic Mass:
222.126g/mol
Rotatable Bond Count:
6
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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