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152305-23-2 molecular structure
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(4S)-4-[(4-aminophenyl)methyl]-1,3-oxazolidin-2-one

ChemBase ID: 67933
Molecular Formular: C10H12N2O2
Molecular Mass: 192.21448
Monoisotopic Mass: 192.08987763
SMILES and InChIs

SMILES:
O1C(=O)N[C@H](C1)Cc1ccc(cc1)N
Canonical SMILES:
O=C1OC[C@@H](N1)Cc1ccc(cc1)N
InChI:
InChI=1S/C10H12N2O2/c11-8-3-1-7(2-4-8)5-9-6-14-10(13)12-9/h1-4,9H,5-6,11H2,(H,12,13)/t9-/m0/s1
InChIKey:
WNAVSKJKDPLWBD-VIFPVBQESA-N

Cite this record

CBID:67933 http://www.chembase.cn/molecule-67933.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-[(4-aminophenyl)methyl]-1,3-oxazolidin-2-one
IUPAC Traditional name
(4S)-4-[(4-aminophenyl)methyl]-1,3-oxazolidin-2-one
Synonyms
(S)-4-(4-Aminobenzyl)oxazolidin-2-one
4S)-4-(4-Aminobenzyl)-1,3-oxazolidin-2-one
ZTR 5
(S)-4-(4-Aminobenzyl)-2-(1H)-oxazolidinone
(4S)-4-[(4-Aminophenyl)methyl]-2-oxazolidinone
(S)-4-(4-Aminobenzyl)-2(1H)-oxazolidinone
(4S)-4-[(4-氨基苯基)甲基]-2-恶唑烷酮
(S)-4-(4-氨基苄基)-1,3-唑烷-2-酮
CAS Number
152305-23-2
340041-89-6
MDL Number
MFCD03411476
PubChem SID
162033668
24884353
PubChem CID
7099156

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.100764  H Acceptors
H Donor LogD (pH = 5.5) 0.8593304 
LogD (pH = 7.4) 0.884794  Log P 0.8851294 
Molar Refractivity 52.7554 cm3 Polarizability 20.016994 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-white to Tan Solid expand Show data source
Melting Point
107-108°C expand Show data source
107-111 °C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-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
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H12N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 658405 external link
Packaging
10 g in glass bottle
Toronto Research Chemicals - A599500 external link
An intermediate of Zolmitriptan, as a novel inhibitor of the cytochrome P-450 enzyme aromatase.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ahmed, S., et al.: Bioorg. Med. Chem. Lett., 5, 2789(1995)
  • • Ahmed, S., et al.: Drug. Des. Discov., 15, 239 (1995)
  • • Brodie, A., et al.: Steroids, 65, 171 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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