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849470-59-3 molecular structure
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[4-(4-fluorophenyl)-2-methanesulfonyl-6-(propan-2-yl)pyrimidin-5-yl]methanol

ChemBase ID: 169226
Molecular Formular: C15H17FN2O3S
Molecular Mass: 324.3704832
Monoisotopic Mass: 324.09439163
SMILES and InChIs

SMILES:
n1c(nc(c(c1c1ccc(cc1)F)CO)C(C)C)S(=O)(=O)C
Canonical SMILES:
OCc1c(nc(nc1C(C)C)S(=O)(=O)C)c1ccc(cc1)F
InChI:
InChI=1S/C15H17FN2O3S/c1-9(2)13-12(8-19)14(10-4-6-11(16)7-5-10)18-15(17-13)22(3,20)21/h4-7,9,19H,8H2,1-3H3
InChIKey:
IXKRYFDCDOFCFM-UHFFFAOYSA-N

Cite this record

CBID:169226 http://www.chembase.cn/molecule-169226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(4-fluorophenyl)-2-methanesulfonyl-6-(propan-2-yl)pyrimidin-5-yl]methanol
IUPAC Traditional name
[4-(4-fluorophenyl)-6-isopropyl-2-methanesulfonylpyrimidin-5-yl]methanol
Synonyms
4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methylsulfonyl)-5-pyrimidinemethanol
4-(4-Fluorophenyl)-5-hydroxymethyl-6-isopropyl-2-methylsulfonylpyrimidine
CAS Number
849470-59-3
PubChem SID
162263358
PubChem CID
29980414

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F595719 external link Add to cart
PubChem 29980414 external link
Data Source Data ID Price
TRC
F595719 external link Add to cart Please log in.
Data Source Data ID
PubChem 29980414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.604492  H Acceptors
H Donor LogD (pH = 5.5) 2.3521502 
LogD (pH = 7.4) 2.3521502  Log P 2.3521502 
Molar Refractivity 82.2613 cm3 Polarizability 33.067448 Å3
Polar Surface Area 80.15 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
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
138-142°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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