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1058722-46-5 molecular structure
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5-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide

ChemBase ID: 170700
Molecular Formular: C12H9F3N2O3
Molecular Mass: 286.2066696
Monoisotopic Mass: 286.05652682
SMILES and InChIs

SMILES:
c1noc(c1C(=O)Nc1ccc(cc1)C(F)(F)F)CO
Canonical SMILES:
OCc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C12H9F3N2O3/c13-12(14,15)7-1-3-8(4-2-7)17-11(19)9-5-16-20-10(9)6-18/h1-5,18H,6H2,(H,17,19)
InChIKey:
PDBLFERZFMEGMZ-UHFFFAOYSA-N

Cite this record

CBID:170700 http://www.chembase.cn/molecule-170700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
IUPAC Traditional name
5-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
Synonyms
5-(Hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]-4-isoxazolecarboxamide
5-Hydroxy Leflunomide (Metabolite M2)
CAS Number
1058722-46-5
PubChem SID
164226610
PubChem CID
71749089

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H943760 external link Add to cart
PubChem 71749089 external link
Data Source Data ID Price
TRC
H943760 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749089 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.014507  H Acceptors
H Donor LogD (pH = 5.5) 1.4601632 
LogD (pH = 7.4) 1.4591746  Log P 1.4601759 
Molar Refractivity 65.7006 cm3 Polarizability 22.780914 Å3
Polar Surface Area 75.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H943760 external link
5-Hydroxy Leflunomide is a metabolite of Leflunomide (L322750).

REFERENCES

REFERENCES

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  • • Chan, E.C. et al.: Drug Metab. Lett., 1, 299 (2007)
  • • Chan, E.C.Y. et al.: Rap. Comm. Mass Spec., 23, 384 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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