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54108-41-7 molecular structure
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2-oxo-6-(pyridin-4-yl)-1,2-dihydropyridine-3-carboxylic acid

ChemBase ID: 264259
Molecular Formular: C11H8N2O3
Molecular Mass: 216.19282
Monoisotopic Mass: 216.05349213
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c(cc1)c1ccncc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc([nH]c1=O)c1ccncc1
InChI:
InChI=1S/C11H8N2O3/c14-10-8(11(15)16)1-2-9(13-10)7-3-5-12-6-4-7/h1-6H,(H,13,14)(H,15,16)
InChIKey:
BSAIARBJYWMDGX-UHFFFAOYSA-N

Cite this record

CBID:264259 http://www.chembase.cn/molecule-264259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-6-(pyridin-4-yl)-1,2-dihydropyridine-3-carboxylic acid
IUPAC Traditional name
2-oxo-6-(pyridin-4-yl)-1H-pyridine-3-carboxylic acid
Synonyms
2-oxo-6-(pyridin-4-yl)-1,2-dihydropyridine-3-carboxylic acid
6-oxo-1,6-dihydro-2,4'-bipyridine-5-carboxylic acid
CAS Number
54108-41-7
MDL Number
MFCD20502750
MFCD13188596
PubChem SID
164320169
PubChem CID
20326452

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20326452 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4950628  H Acceptors
H Donor LogD (pH = 5.5) -1.9016361 
LogD (pH = 7.4) -3.4374406  Log P -1.396018 
Molar Refractivity 57.6458 cm3 Polarizability 21.099623 Å3
Polar Surface Area 79.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
315 - 317°C expand Show data source
Hydrophobicity(logP)
0.269 expand Show data source
Purity
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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