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6314-28-9 | Benzo[b]thiophene-2-carboxylic acid
CAS No: 6314-28-9 Catalog No: AG003URW MDL No:MFCD00051636
Product Description
Catalog Number:
AG003URW
Chemical Name:
Benzo[b]thiophene-2-carboxylic acid
CAS Number:
6314-28-9
Molecular Formula:
C9H6O2S
Molecular Weight:
178.2077
MDL Number:
MFCD00051636
IUPAC Name:
1-benzothiophene-2-carboxylic acid
InChI:
InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
InChI Key:
DYSJMQABFPKAQM-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc2c(s1)cccc2
EC Number:
613-148-1
UNII:
HLR49221FQ
Properties
Complexity:
193
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.009g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
178.205g/mol
Monoisotopic Mass:
178.009g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
65.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| Identification of novel CYP2A6 inhibitors by virtual screening. | Bioorganic & medicinal chemistry 20111201 |
| Metabolites indicate hot spots of biodegradation and biogeochemical gradients in a high-resolution monitoring well. | Environmental science & technology 20110115 |
| Synthesis and evaluation of 1-(benzo[b]thiophen-2-yl)ethanone analogues as novel anti-osteoporosis agents acting on BMP-2 promotor. | Bioorganic & medicinal chemistry letters 20090801 |
| Non-peptidic small-molecule inhibitors of the single-chain hepatitis C virus NS3 protease/NS4A cofactor complex discovered by structure-based NMR screening. | Journal of medicinal chemistry 20040506 |
| Combined application of stable carbon isotope analysis and specific metabolites determination for assessing in situ degradation of aromatic hydrocarbons in a tar oil-contaminated aquifer. | Environmental science & technology 20040115 |
| Studies on osteoporosis IV. Effect of benzo[b]thiophene-2- and dibenzothiophene-4-carboxylic acid on heparin accelerated osteoporosis. | Journal of medicine 19800101 |
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