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4521-22-6 | 4-(4-Methylphenyl)butanoic acid
CAS No: 4521-22-6 Catalog No: AG0033TX MDL No:MFCD00021786
Product Description
Catalog Number:
AG0033TX
Chemical Name:
4-(4-Methylphenyl)butanoic acid
CAS Number:
4521-22-6
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
MDL Number:
MFCD00021786
IUPAC Name:
4-(4-methylphenyl)butanoic acid
InChI:
InChI=1S/C11H14O2/c1-9-5-7-10(8-6-9)3-2-4-11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
InChI Key:
IXWOVMRDYFFXGI-UHFFFAOYSA-N
SMILES:
OC(=O)CCCc1ccc(cc1)C
EC Number:
224-848-8
NSC Number:
57013
Properties
Complexity:
158
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.099g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
178.231g/mol
Monoisotopic Mass:
178.099g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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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