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1185084-36-9 molecular structure
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5-[7-(1-bromoethyl)-1-benzofuran-2-yl]-3-[2-(2H3)methyl(2H6)propan-2-yl]-1,3-oxazolidin-2-one

ChemBase ID: 163232
Molecular Formular: C17H20BrNO3
Molecular Mass: 366.2496
Monoisotopic Mass: 365.06265551
SMILES and InChIs

SMILES:
c1(cccc2c1oc(c2)C1CN(C(=O)O1)C(C)(C)C)C(Br)C
Canonical SMILES:
O=C1OC(CN1C(C)(C)C)c1cc2c(o1)c(ccc2)C(Br)C
InChI:
InChI=1S/C17H20BrNO3/c1-10(18)12-7-5-6-11-8-13(21-15(11)12)14-9-19(16(20)22-14)17(2,3)4/h5-8,10,14H,9H2,1-4H3
InChIKey:
JXRRVNSRXBCARR-UHFFFAOYSA-N

Cite this record

CBID:163232 http://www.chembase.cn/molecule-163232.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[7-(1-bromoethyl)-1-benzofuran-2-yl]-3-[2-(2H3)methyl(2H6)propan-2-yl]-1,3-oxazolidin-2-one
IUPAC Traditional name
5-[7-(1-bromoethyl)-1-benzofuran-2-yl]-3-[2-(2H3)methyl(2H6)propan-2-yl]-1,3-oxazolidin-2-one
Synonyms
3-(1,1-Dimethylethyl-d9)-5-[7-(1-bromoethyl)-2-benzofuranyl]-2-oxazolidinone
3-(tert-Butyl-d9)-5-[7-(bromoethyl)-2-benzofuranyl]-2-oxazolidinone(Mixture of Diastereomers)
CAS Number
1185084-36-9
PubChem SID
162257367
PubChem CID
46780930

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B690462 external link Add to cart
PubChem 46780930 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 46780930 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9714668  LogD (pH = 7.4) 3.9714668 
Log P 3.9714668  Molar Refractivity 87.9901 cm3
Polarizability 35.08569 Å3 Polar Surface Area 42.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Tetrahydrofuran expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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