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23819-92-3 molecular structure
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5-chloro-2-hydroxy-4,6-dimethylpyridine-3-carbonitrile

ChemBase ID: 84240
Molecular Formular: C8H7ClN2O
Molecular Mass: 182.60698
Monoisotopic Mass: 182.02469053
SMILES and InChIs

SMILES:
n1c(c(c(c(c1C)Cl)C)C#N)O
Canonical SMILES:
N#Cc1c(O)nc(c(c1C)Cl)C
InChI:
InChI=1S/C8H7ClN2O/c1-4-6(3-10)8(12)11-5(2)7(4)9/h1-2H3,(H,11,12)
InChIKey:
CEIUMKPKEXHJEN-UHFFFAOYSA-N

Cite this record

CBID:84240 http://www.chembase.cn/molecule-84240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-hydroxy-4,6-dimethylpyridine-3-carbonitrile
IUPAC Traditional name
5-chloro-2-hydroxy-4,6-dimethylpyridine-3-carbonitrile
Synonyms
5-chloro-2-hydroxy-4,6-dimethylnicotinonitrile
CAS Number
23819-92-3
MDL Number
MFCD00052652
PubChem SID
162071356
PubChem CID
2781722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2781722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.8081455  H Acceptors
H Donor LogD (pH = 5.5) 2.1513767 
LogD (pH = 7.4) 2.1497278  Log P 2.151398 
Molar Refractivity 46.3546 cm3 Polarizability 17.331915 Å3
Polar Surface Area 56.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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