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58327-75-6 molecular structure
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3-aminothieno[2,3-b]pyridine-2-carboxylic acid

ChemBase ID: 24703
Molecular Formular: C8H6N2O2S
Molecular Mass: 194.21044
Monoisotopic Mass: 194.01499844
SMILES and InChIs

SMILES:
c1(sc2c(c1N)cccn2)C(=O)O
Canonical SMILES:
OC(=O)c1sc2c(c1N)cccn2
InChI:
InChI=1S/C8H6N2O2S/c9-5-4-2-1-3-10-7(4)13-6(5)8(11)12/h1-3H,9H2,(H,11,12)
InChIKey:
HGKGNTBBCCWIRD-UHFFFAOYSA-N

Cite this record

CBID:24703 http://www.chembase.cn/molecule-24703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-aminothieno[2,3-b]pyridine-2-carboxylic acid
IUPAC Traditional name
3-aminothieno[2,3-b]pyridine-2-carboxylic acid
Synonyms
3-Aminothieno[2,3-b]pyridine-2-carboxylic acid
CAS Number
58327-75-6
MDL Number
MFCD03783349
PubChem SID
160988010
PubChem CID
323535

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 76.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 4.0976067 
H Acceptors H Donor
LogD (pH = 5.5) 0.19409087  LogD (pH = 7.4) -1.4903098 
Log P 1.6101567  Molar Refractivity 48.9345 cm3
Polarizability 18.463219 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
278-279°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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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