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480424-72-4 molecular structure
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(5S)-5-(hydroxymethyl)-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-2-one

ChemBase ID: 151674
Molecular Formular: C12H15NO3
Molecular Mass: 221.2524
Monoisotopic Mass: 221.10519335
SMILES and InChIs

SMILES:
C[C@H](c1ccccc1)N1C[C@H](OC1=O)CO
Canonical SMILES:
OC[C@@H]1CN(C(=O)O1)[C@@H](c1ccccc1)C
InChI:
InChI=1S/C12H15NO3/c1-9(10-5-3-2-4-6-10)13-7-11(8-14)16-12(13)15/h2-6,9,11,14H,7-8H2,1H3/t9-,11+/m1/s1
InChIKey:
DLSXXQPFKFHRSW-KOLCDFICSA-N

Cite this record

CBID:151674 http://www.chembase.cn/molecule-151674.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S)-5-(hydroxymethyl)-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-2-one
IUPAC Traditional name
(5S)-5-(hydroxymethyl)-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-2-one
Synonyms
(S)-5-(Hydroxymethyl)-3-[(R)-α-methylbenzyl-2-oxazolidinone
3-(1′-(R)-α-Methylbenzyl)-5(S)-hydroxymethyl-oxazolidin-2-one
(5S)-5-(Hydroxymethyl)-3-[(1R)-1-phenylethyl]-2-oxazolidinone
(S)-5-(羟甲基)-3-[(R)-α-甲基苄基-2-噁唑烷酮
3-(1′-(R)-α-甲基苄基)-5(S)-羟甲基-噁唑烷-2-酮
(5S)-5-(羟甲基)-3-[(1R)-1-苯乙基]-2-噁唑烷酮
CAS Number
480424-72-4
MDL Number
MFCD08276744
PubChem SID
24880577
162245824
PubChem CID
728617

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
570575 external link Add to cart Please log in.
Data Source Data ID
PubChem 728617 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.608758  H Acceptors
H Donor LogD (pH = 5.5) 1.3755432 
LogD (pH = 7.4) 1.3755431  Log P 1.3755432 
Molar Refractivity 58.9078 cm3 Polarizability 23.178661 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
116-120 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C12H15NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 570575 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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