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98589-46-9 molecular structure
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5-amino-1-benzothiophene-2-carboxylic acid

ChemBase ID: 40635
Molecular Formular: C9H7NO2S
Molecular Mass: 193.22238
Monoisotopic Mass: 193.01974947
SMILES and InChIs

SMILES:
c1(sc2c(c1)cc(N)cc2)C(=O)O
Canonical SMILES:
Nc1ccc2c(c1)cc(s2)C(=O)O
InChI:
InChI=1S/C9H7NO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,10H2,(H,11,12)
InChIKey:
BGGKOIDGMQOPPH-UHFFFAOYSA-N

Cite this record

CBID:40635 http://www.chembase.cn/molecule-40635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-benzothiophene-2-carboxylic acid
IUPAC Traditional name
5-amino-1-benzothiophene-2-carboxylic acid
Synonyms
5-Aminobenzo[b]thiophene-2-carboxylic acid
5-Amino-1-benzothiophene-2-carboxylic acid
CAS Number
98589-46-9
MDL Number
MFCD01159705
PubChem SID
162045398
PubChem CID
2764555

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764555 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9556262  H Acceptors
H Donor LogD (pH = 5.5) -0.31822497 
LogD (pH = 7.4) -1.6013097  Log P 0.9893414 
Molar Refractivity 51.1388 cm3 Polarizability 19.97928 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
274 - 276 °C expand Show data source
274-276°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
> 95% expand Show data source
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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