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444335-16-4 molecular structure
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(5R)-3-(4-bromo-3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one

ChemBase ID: 798446
Molecular Formular: C10H9BrFNO3
Molecular Mass: 290.0857632
Monoisotopic Mass: 288.97498337
SMILES and InChIs

SMILES:
O1C(=O)N(C[C@@H]1CO)c1cc(c(cc1)Br)F
Canonical SMILES:
OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)Br
InChI:
InChI=1S/C10H9BrFNO3/c11-8-2-1-6(3-9(8)12)13-4-7(5-14)16-10(13)15/h1-3,7,14H,4-5H2/t7-/m1/s1
InChIKey:
UGBKYDASQNOIHP-SSDOTTSWSA-N

Cite this record

CBID:798446 http://www.chembase.cn/molecule-798446.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5R)-3-(4-bromo-3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
IUPAC Traditional name
(5R)-3-(4-bromo-3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
Synonyms
(5r)-3-(4-bromo-3-fluorophenyl)-5-hydroxymethyloxazolidin-2-one
CAS Number
444335-16-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.608045  H Acceptors
H Donor LogD (pH = 5.5) 1.8039081 
LogD (pH = 7.4) 1.803908  Log P 1.8039081 
Molar Refractivity 57.4932 cm3 Polarizability 22.30658 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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