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130129-58-7 molecular structure
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5-chloro-6-ethylpyrimidin-4-ol

ChemBase ID: 287732
Molecular Formular: C6H7ClN2O
Molecular Mass: 158.58558
Monoisotopic Mass: 158.02469053
SMILES and InChIs

SMILES:
CCc1ncnc(O)c1Cl
Canonical SMILES:
CCc1ncnc(c1Cl)O
InChI:
InChI=1S/C6H7ClN2O/c1-2-4-5(7)6(10)9-3-8-4/h3H,2H2,1H3,(H,8,9,10)
InChIKey:
WCXWRFSKLBACLE-UHFFFAOYSA-N

Cite this record

CBID:287732 http://www.chembase.cn/molecule-287732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-6-ethylpyrimidin-4-ol
IUPAC Traditional name
5-chloro-6-ethylpyrimidin-4-ol
Synonyms
5-Chloro-6-ethylpyrimidin-4-ol
CAS Number
130129-58-7
PubChem SID
180673263
PubChem CID
11030099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11030099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.68017  H Acceptors
H Donor LogD (pH = 5.5) 1.7765709 
LogD (pH = 7.4) 1.7763538  Log P 1.7765783 
Molar Refractivity 39.0399 cm3 Polarizability 14.739646 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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