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124864-27-3 molecular structure
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[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(propan-2-yl)pyridin-3-yl]methanol

ChemBase ID: 167913
Molecular Formular: C20H26FNO2
Molecular Mass: 331.4243432
Monoisotopic Mass: 331.1947573
SMILES and InChIs

SMILES:
c1(ccc(cc1)c1c(c(nc(c1CO)C(C)C)C(C)C)COC)F
Canonical SMILES:
COCc1c(nc(c(c1c1ccc(cc1)F)CO)C(C)C)C(C)C
InChI:
InChI=1S/C20H26FNO2/c1-12(2)19-16(10-23)18(14-6-8-15(21)9-7-14)17(11-24-5)20(22-19)13(3)4/h6-9,12-13,23H,10-11H2,1-5H3
InChIKey:
AIDFFEQVXJRKCP-UHFFFAOYSA-N

Cite this record

CBID:167913 http://www.chembase.cn/molecule-167913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(propan-2-yl)pyridin-3-yl]methanol
IUPAC Traditional name
[4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl]methanol
Synonyms
4-(4-Fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinemethanol
2,6-Diisopropyl-4-(4-fluorophenyl)-3-hydroxymethyl-5-methoxypyridine
CAS Number
124864-27-3
PubChem SID
162262046
PubChem CID
18926938

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D455250 external link Add to cart
PubChem 18926938 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 18926938 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.9213295  H Acceptors
H Donor LogD (pH = 5.5) 4.120251 
LogD (pH = 7.4) 4.398651  Log P 4.4037123 
Molar Refractivity 95.2225 cm3 Polarizability 37.745853 Å3
Polar Surface Area 42.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Crystalline Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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