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ISO-1

CAT: 1568-C12905-02Size: 10 mM / 1 mLDry Ice: NoHazardous: No
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CAT#:1568-C12905-02Size:10 mM / 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
478336-92-4
Synonyms
MIF Antagonist
SKU
C12905-5mg
Target
MIF
Applications
Immunology & Inflammation
Smiles
COC (=O) CC1CC (=NO1) C2=CC=C (C=C2) O
Molecular Formula
C12H13NO4
Additionnal Information
ISO-1 (MIF Antagonist) is an inhibitor of MIF (Macrophage migration inhibitory factor) D-dopachrome tautomerase activity with an IC50 of ~7 μM.
Storage Conditions
3 years -20°C powder

Chemical Information

3-(4-Hydroxyphenyl)-4,5-dihydro-5-isoxazoleacetic acid methyl ester

5-Isoxazoleacetic acid, 4,5-dihydro-3-(4-hydroxyphenyl)-, methyl ester is a member of phenols.

CAS Number478336-92-4
PubChem CID4633677
IUPAC Namemethyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
Molecular FormulaC12H13NO4
Molecular Weight235.24
XLogP1.3
Topological Polar Surface Area68.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count17
Formal Charge0
Complexity308
SMILES
COC(=O)CC1CC(=NO1)C2=CC=C(C=C2)O
InChI
InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3
InChIKey
AIXMJTYHQHQJLU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-Hydroxyphenyl)-4,5-dihydro-5-isoxazoleacetic acid methyl ester
CAS: 478336-92-4
CID: 4633677
Formula: C12H13NO4
MW: 235.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight235.24
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass235.08445790
Monoisotopic Mass235.08445790
Topological Polar Surface Area68.1 Ų
Heavy Atom Count17
Formal Charge0
Complexity308
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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