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17016-83-0 molecular structure
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(4R)-4-(propan-2-yl)-1,3-oxazolidin-2-one

ChemBase ID: 92244
Molecular Formular: C6H11NO2
Molecular Mass: 129.15704
Monoisotopic Mass: 129.0789786
SMILES and InChIs

SMILES:
N1[C@@H](COC1=O)C(C)C
Canonical SMILES:
CC([C@@H]1COC(=O)N1)C
InChI:
InChI=1S/C6H11NO2/c1-4(2)5-3-9-6(8)7-5/h4-5H,3H2,1-2H3,(H,7,8)/t5-/m0/s1
InChIKey:
YBUPWRYTXGAWJX-YFKPBYRVSA-N

Cite this record

CBID:92244 http://www.chembase.cn/molecule-92244.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-4-(propan-2-yl)-1,3-oxazolidin-2-one
IUPAC Traditional name
(4R)-4-isopropyl-1,3-oxazolidin-2-one
Synonyms
(R)-4-Isopropyl-2-oxazolidinone
(4S)-4-(Prop-2-yl)-1,3-oxazolidin-2-one
(4S)-2-Oxo-4-(prop-2-yl)-1,3-oxazolidine
(4S)-4-Isopropyl-1,3-oxazolidin-2-one
(R)-(+)-4-Isopropyl-2-oxazolidinone
(4r)-(+)-4-isopropyl-2-oxazolidinone
(r)-(+)-4-isopropyl-2-oxazolidinone
(4R)-(+)-4-Isopropyl-2-oxazolidinone
(R)-4-异丙基-2-噁唑烷酮
(R)-(+)-4-异丙基-2-噁唑烷酮
(4R)-(+)-4-异丙基-2-噁唑啉酮
CAS Number
17016-83-0
95530-58-8
MDL Number
MFCD00010847
MFCD00075172
Beilstein Number
5376658
PubChem SID
162078942
24860748
24881637
PubChem CID
641505

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.160297  H Acceptors
H Donor LogD (pH = 5.5) 0.94522417 
LogD (pH = 7.4) 0.9452235  Log P 0.94522417 
Molar Refractivity 32.4316 cm3 Polarizability 12.991205 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
70-72 °C(lit.) expand Show data source
70-73 °C expand Show data source
70-73°C expand Show data source
70-74°C expand Show data source
Optical Rotation
[α]20/D +17°, c = 6 in ethanol expand Show data source
[α]20/D -14±1°, c = 7% in chloroform expand Show data source
+17 (c=6 in ethanol) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (sum of enantiomers, GC) expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Optical Purity
ee: 99% (GLC) expand Show data source
Empirical Formula (Hill Notation)
C6H11NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 339946 external link
Packaging
1, 2.5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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