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54796-53-1 | 5-Bromo-4-methylthiophene-2-carboxylic acid
CAS No: 54796-53-1 Catalog No: AG0037N9 MDL No:MFCD11110671
Product Description
Catalog Number:
AG0037N9
Chemical Name:
5-Bromo-4-methylthiophene-2-carboxylic acid
CAS Number:
54796-53-1
Molecular Formula:
C6H5BrO2S
Molecular Weight:
221.0717
MDL Number:
MFCD11110671
IUPAC Name:
5-bromo-4-methylthiophene-2-carboxylic acid
InChI:
InChI=1S/C6H5BrO2S/c1-3-2-4(6(8)9)10-5(3)7/h2H,1H3,(H,8,9)
InChI Key:
HSHPZFSEXMTXSY-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(c(s1)Br)C
Properties
Complexity:
151
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.919g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
221.068g/mol
Monoisotopic Mass:
219.919g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
65.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| Potent new small-molecule inhibitor of botulinum neurotoxin serotype A endopeptidase developed by synthesis-based computer-aided molecular design. | PloS one 20090101 |
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