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1185128-49-7 molecular structure
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ethyl 4-(4-fluorophenyl)-2-methanesulfonyl-6-[(1,1,1,3,3,3-2H6)propan-2-yl]pyrimidine-5-carboxylate

ChemBase ID: 168575
Molecular Formular: C17H19FN2O4S
Molecular Mass: 366.4071632
Monoisotopic Mass: 366.10495632
SMILES and InChIs

SMILES:
n1c(nc(c(c1c1ccc(cc1)F)C(=O)OCC)C(C)C)S(=O)(=O)C
Canonical SMILES:
CCOC(=O)c1c(nc(nc1C(C)C)S(=O)(=O)C)c1ccc(cc1)F
InChI:
InChI=1S/C17H19FN2O4S/c1-5-24-16(21)13-14(10(2)3)19-17(25(4,22)23)20-15(13)11-6-8-12(18)9-7-11/h6-10H,5H2,1-4H3
InChIKey:
RCKBGWJNCCQBON-UHFFFAOYSA-N

Cite this record

CBID:168575 http://www.chembase.cn/molecule-168575.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(4-fluorophenyl)-2-methanesulfonyl-6-[(1,1,1,3,3,3-2H6)propan-2-yl]pyrimidine-5-carboxylate
IUPAC Traditional name
ethyl 4-(4-fluorophenyl)-2-methanesulfonyl-6-[(1,1,1,3,3,3-2H6)propan-2-yl]pyrimidine-5-carboxylate
Synonyms
4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methylsulfonyl)-5-pyrimidinecarboxylic Acid Ethyl Ester-d6
Ethyl 4-(4-Fluorophenyl)-6-isopropyl-2-(methylsulfonyl)pyrimidine-5-carboxylate-d6
CAS Number
1185128-49-7
PubChem SID
162262707
PubChem CID
71316590

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E917922 external link Add to cart
PubChem 71316590 external link
Data Source Data ID Price
TRC
E917922 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316590 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.032158  H Acceptors
H Donor LogD (pH = 5.5) 3.479785 
LogD (pH = 7.4) 3.479785  Log P 3.479785 
Molar Refractivity 92.2193 cm3 Polarizability 36.90404 Å3
Polar Surface Area 86.22 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
Ethyl Acetate, expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E917922 external link
An intermediate of Rosuvastatin (R700500).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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