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139059-00-0 molecular structure
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ethyl (4R,5R)-5-(4-methanesulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate

ChemBase ID: 167653
Molecular Formular: C19H19NO5S
Molecular Mass: 373.42286
Monoisotopic Mass: 373.09839371
SMILES and InChIs

SMILES:
C1(=N[C@H]([C@H](O1)c1ccc(cc1)S(=O)(=O)C)C(=O)OCC)c1ccccc1
Canonical SMILES:
CCOC(=O)[C@@H]1N=C(O[C@@H]1c1ccc(cc1)S(=O)(=O)C)c1ccccc1
InChI:
InChI=1S/C19H19NO5S/c1-3-24-19(21)16-17(13-9-11-15(12-10-13)26(2,22)23)25-18(20-16)14-7-5-4-6-8-14/h4-12,16-17H,3H2,1-2H3/t16-,17-/m1/s1
InChIKey:
HGWMUZLWLRDZKY-IAGOWNOFSA-N

Cite this record

CBID:167653 http://www.chembase.cn/molecule-167653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (4R,5R)-5-(4-methanesulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
IUPAC Traditional name
ethyl (4R,5R)-5-(4-methanesulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
Synonyms
(4R-cis)-4,5-Dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyl-4-oxazolecarboxylic Acid Ethyl Ester
Ethyl (4R,5R)-D-erythro-4,5-Dihydro-5-(4-methylsulfonylphenyl)-2-phenyl-4-oxazolecarboxylate
(4R-5R)-4,5-Dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyl-4-oxazolecarboxylic Acid Ethyl Ester
CAS Number
139059-00-0
PubChem SID
162261786
PubChem CID
46781315

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D449225 external link Add to cart
PubChem 46781315 external link
Data Source Data ID Price
TRC
D449225 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781315 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.458258  H Acceptors
H Donor LogD (pH = 5.5) 2.6256583 
LogD (pH = 7.4) 2.625659  Log P 2.625659 
Molar Refractivity 96.971 cm3 Polarizability 38.405396 Å3
Polar Surface Area 82.03 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
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-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 - D449225 external link
Intermediate in the preparation of Florfenicol.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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