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187975-62-8 molecular structure
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(4S)-4-[(4-hydrazinylphenyl)methyl]-1,3-oxazolidin-2-one

ChemBase ID: 170068
Molecular Formular: C10H13N3O2
Molecular Mass: 207.22912
Monoisotopic Mass: 207.10077667
SMILES and InChIs

SMILES:
c1(ccc(cc1)NN)C[C@@H]1NC(=O)OC1
Canonical SMILES:
NNc1ccc(cc1)C[C@H]1COC(=O)N1
InChI:
InChI=1S/C10H13N3O2/c11-13-8-3-1-7(2-4-8)5-9-6-15-10(14)12-9/h1-4,9,13H,5-6,11H2,(H,12,14)/t9-/m0/s1
InChIKey:
RLXBEGPKQKEJBN-VIFPVBQESA-N

Cite this record

CBID:170068 http://www.chembase.cn/molecule-170068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-[(4-hydrazinylphenyl)methyl]-1,3-oxazolidin-2-one
IUPAC Traditional name
(4S)-4-[(4-hydrazinylphenyl)methyl]-1,3-oxazolidin-2-one
Synonyms
(4S)-4-[(4-hydrazinylphenyl)methyl]-2-Oxazolidinone
(S)-4-(4-Hydrazinylbenzyl)-2-oxazolidinone
CAS Number
187975-62-8
PubChem SID
164225978
PubChem CID
9990596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H716490 external link Add to cart
PubChem 9990596 external link
Data Source Data ID Price
TRC
H716490 external link Add to cart Please log in.
Data Source Data ID
PubChem 9990596 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.04126  H Acceptors
H Donor LogD (pH = 5.5) 0.8795041 
LogD (pH = 7.4) 1.1019746  Log P 1.105698 
Molar Refractivity 57.7617 cm3 Polarizability 21.444384 Å3
Polar Surface Area 76.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethylformamide expand Show data source
Apperance
Brown Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H716490 external link
An intermediate of Zolmitriptan, as a novel inhibitor of the cytochrome P-450 enzyme aromatase.

REFERENCES

REFERENCES

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  • • 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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