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2604-45-7 | Benzoic acid, 2,3,5,6-tetramethyl-
CAS No: 2604-45-7 Catalog No: AG002RHD MDL No:MFCD00013981
Product Description
Catalog Number:
AG002RHD
Chemical Name:
Benzoic acid, 2,3,5,6-tetramethyl-
CAS Number:
2604-45-7
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
MDL Number:
MFCD00013981
IUPAC Name:
2,3,5,6-tetramethylbenzoic acid
InChI:
InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)
InChI Key:
STIDRZRESMTQBD-UHFFFAOYSA-N
SMILES:
Cc1cc(C)c(c(c1C)C(=O)O)C
EC Number:
220-015-8
NSC Number:
409541
Properties
Complexity:
186
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:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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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