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157636-81-2 molecular structure
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(4R)-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one

ChemBase ID: 151329
Molecular Formular: C12H12N2O2
Molecular Mass: 216.23588
Monoisotopic Mass: 216.08987763
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(c[nH]2)C[C@@H]1COC(=O)N1
Canonical SMILES:
O=C1OC[C@H](N1)Cc1c[nH]c2c1cccc2
InChI:
InChI=1S/C12H12N2O2/c15-12-14-9(7-16-12)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13H,5,7H2,(H,14,15)/t9-/m1/s1
InChIKey:
LGXHODFXCOIGGJ-SECBINFHSA-N

Cite this record

CBID:151329 http://www.chembase.cn/molecule-151329.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one
(4R)-4-[(1H-indol-3-yl)methyl]-1,3-oxazolidin-2-one
IUPAC Traditional name
(4R)-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one
Synonyms
(R)-(-)-4-(1H-Indol-3-ylmethyl)-2-oxazolidinone
(R)-(-)-4-(3-Indolylmethyl)-2-oxazolidinone
(R)-4-((1H-Indol-3-yl)Methyl)oxazolidin-2-one
(R)-(-)-4-(1H-吲哚-3-甲基)-2-噁唑烷酮
(R)-(-)-4-(3-吲哚氧基甲基)-2-恶唑烷酮
CAS Number
157636-81-2
MDL Number
MFCD01863583
PubChem SID
24873012
162245484
PubChem CID
16213659

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213659 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.140952  H Acceptors
H Donor LogD (pH = 5.5) 1.8128173 
LogD (pH = 7.4) 1.8128166  Log P 1.8128173 
Molar Refractivity 59.1415 cm3 Polarizability 24.064817 Å3
Polar Surface Area 54.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
157-160 °C(lit.) expand Show data source
Optical Rotation
[α]21/D -12°, c = 1 in methanol expand Show data source
Storage Warning
Air Sensitive 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
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C12H12N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 496030 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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