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MFCD00023251 molecular structure
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6-(chloromethyl)-2-(propan-2-yl)pyrimidin-4-ol

ChemBase ID: 84407
Molecular Formular: C8H11ClN2O
Molecular Mass: 186.63874
Monoisotopic Mass: 186.05599066
SMILES and InChIs

SMILES:
n1c(cc(nc1C(C)C)CCl)O
Canonical SMILES:
ClCc1cc(O)nc(n1)C(C)C
InChI:
InChI=1S/C8H11ClN2O/c1-5(2)8-10-6(4-9)3-7(12)11-8/h3,5H,4H2,1-2H3,(H,10,11,12)
InChIKey:
ZKCAVUYFKJKMRI-UHFFFAOYSA-N

Cite this record

CBID:84407 http://www.chembase.cn/molecule-84407.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(chloromethyl)-2-(propan-2-yl)pyrimidin-4-ol
IUPAC Traditional name
6-(chloromethyl)-2-isopropylpyrimidin-4-ol
Synonyms
6-(chloromethyl)-2-isopropylpyrimidin-4-ol
MDL Number
MFCD00023251
PubChem SID
162071523
PubChem CID
2782055

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR27278 external link Add to cart Please log in.
Data Source Data ID
PubChem 2782055 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.616044  H Acceptors
H Donor LogD (pH = 5.5) 2.8651834 
LogD (pH = 7.4) 2.8651845  Log P 2.8651872 
Molar Refractivity 48.1872 cm3 Polarizability 18.294336 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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