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168297-84-5 molecular structure
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(4S)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

ChemBase ID: 145644
Molecular Formular: C11H13NO2
Molecular Mass: 191.22642
Monoisotopic Mass: 191.09462866
SMILES and InChIs

SMILES:
CC1([C@@H](NC(=O)O1)c1ccccc1)C
Canonical SMILES:
O=C1N[C@H](C(O1)(C)C)c1ccccc1
InChI:
InChI=1S/C11H13NO2/c1-11(2)9(12-10(13)14-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,12,13)/t9-/m0/s1
InChIKey:
HSQRCAULDOQKPF-VIFPVBQESA-N

Cite this record

CBID:145644 http://www.chembase.cn/molecule-145644.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
IUPAC Traditional name
(4S)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
Synonyms
(S)-(+)-5,5-Dimethyl-4-phenyl-2-oxazolidinone
(s)-5,5-dimethyl-4-phenyl-2-oxazolidinone
(S)-(+)-5,5-二甲基-4-苯基-2-噁唑烷酮
CAS Number
168297-84-5
MDL Number
MFCD00274262
PubChem SID
162239848
24868262
PubChem CID
2733820

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2733820 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.614569  H Acceptors
H Donor LogD (pH = 5.5) 2.1225457 
LogD (pH = 7.4) 2.1225436  Log P 2.1225457 
Molar Refractivity 52.357 cm3 Polarizability 20.703234 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
151-156 °C(lit.) expand Show data source
Optical Rotation
[α]25/D +71°, c = 2 in chloroform expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Optical Purity
ee: 99% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C11H13NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 450715 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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