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278803-20-6 molecular structure
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5-(pyridin-3-yl)thiophene-2-carboxylic acid

ChemBase ID: 77910
Molecular Formular: C10H7NO2S
Molecular Mass: 205.23308
Monoisotopic Mass: 205.01974947
SMILES and InChIs

SMILES:
s1c(ccc1c1cccnc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(s1)c1cccnc1
InChI:
InChI=1S/C10H7NO2S/c12-10(13)9-4-3-8(14-9)7-2-1-5-11-6-7/h1-6H,(H,12,13)
InChIKey:
HENDYXUZFUWIMG-UHFFFAOYSA-N

Cite this record

CBID:77910 http://www.chembase.cn/molecule-77910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(pyridin-3-yl)thiophene-2-carboxylic acid
IUPAC Traditional name
5-(pyridin-3-yl)thiophene-2-carboxylic acid
Synonyms
5-pyrid-3-ylthiophene-2-carboxylic acid
5-(Pyridin-3-yl)thiophene-2-carboxylic acid
CAS Number
278803-20-6
MDL Number
MFCD06496471
PubChem SID
162042752
PubChem CID
4739100

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4739100 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2607214  H Acceptors
H Donor LogD (pH = 5.5) 0.03551669 
LogD (pH = 7.4) -1.375779  Log P 0.96043175 
Molar Refractivity 52.9675 cm3 Polarizability 21.38517 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Toxic 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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