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5006-66-6 molecular structure
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6-oxo-1,6-dihydropyridine-3-carboxylic acid

ChemBase ID: 119786
Molecular Formular: C6H5NO3
Molecular Mass: 139.1088
Monoisotopic Mass: 139.02694303
SMILES and InChIs

SMILES:
c1(c[nH]c(=O)cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(=O)[nH]c1
InChI:
InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
InChIKey:
BLHCMGRVFXRYRN-UHFFFAOYSA-N

Cite this record

CBID:119786 http://www.chembase.cn/molecule-119786.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-oxo-1,6-dihydropyridine-3-carboxylic acid
IUPAC Traditional name
6-oxo-1H-pyridine-3-carboxylic acid
Synonyms
6-oxo-1,6-dihydropyridine-3-carboxylic acid
6-Hydroxynicotinic acid
CAS Number
5006-66-6
MDL Number
MFCD00229359
PubChem SID
162107914
PubChem CID
72924

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 72924 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4099238  H Acceptors
H Donor LogD (pH = 5.5) -2.626166 
LogD (pH = 7.4) -3.9485161  Log P -0.5480842 
Molar Refractivity 34.0445 cm3 Polarizability 12.4002 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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