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103997-21-3 molecular structure
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5-chloro-6-oxo-1,6-dihydropyridine-2-carboxylic acid

ChemBase ID: 292555
Molecular Formular: C6H4ClNO3
Molecular Mass: 173.55386
Monoisotopic Mass: 172.98797067
SMILES and InChIs

SMILES:
OC(=O)c1ccc(Cl)c(=O)[nH]1
Canonical SMILES:
OC(=O)c1ccc(c(=O)[nH]1)Cl
InChI:
InChI=1S/C6H4ClNO3/c7-3-1-2-4(6(10)11)8-5(3)9/h1-2H,(H,8,9)(H,10,11)
InChIKey:
GJCDETCQSYSYFT-UHFFFAOYSA-N

Cite this record

CBID:292555 http://www.chembase.cn/molecule-292555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-6-oxo-1,6-dihydropyridine-2-carboxylic acid
IUPAC Traditional name
5-chloro-6-oxo-1H-pyridine-2-carboxylic acid
Synonyms
5-Chloro-6-oxo-1,6-dihydropyridine-2-carboxylic acid
CAS Number
103997-21-3
PubChem SID
180678086
PubChem CID
23318258

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241402 Please log in.
Data Source Data ID
PubChem 23318258 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.41596  H Acceptors
H Donor LogD (pH = 5.5) -1.7670047 
LogD (pH = 7.4) -3.0942647  Log P 0.30527404 
Molar Refractivity 40.1419 cm3 Polarizability 14.350134 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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