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Fluralaner analogue-2

CAT: 0804-HY-46036-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-46036-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(4- (5- (3,5-Dichlorophenyl) -5- (trifluoromethyl) -4,5-dihydroisoxazol-3-yl) -2-methylbenzoyl) glycine is a biological molecule.
CAS Number
864731-37-3
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Biochemical Assay Reagents
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/fluralaner-analogue-2.html
Purity
99.94
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(O)CNC(C1=CC=C(C2=NOC(C(F)(F)F)(C3=CC(Cl)=CC(Cl)=C3)C2)C=C1C)=O
Molecular Formula
C20H15Cl2F3N2O4
Molecular Weight
475.25
Precautions
H302, H315, H319, H335
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoyl)glycine
CAS Number864731-37-3
PubChem CID23159805
IUPAC Name2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]acetic acid
Molecular FormulaC20H15Cl2F3N2O4
Molecular Weight475.2
XLogP4.7
Topological Polar Surface Area88
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity726
SMILES
CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)O
InChI
InChI=1S/C20H15Cl2F3N2O4/c1-10-4-11(2-3-15(10)18(30)26-9-17(28)29)16-8-19(31-27-16,20(23,24)25)12-5-13(21)7-14(22)6-12/h2-7H,8-9H2,1H3,(H,26,30)(H,28,29)
InChIKey
FLSLJCITJHGBRN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoyl)glycine
CAS: 864731-37-3
CID: 23159805
Formula: C20H15Cl2F3N2O4
MW: 475.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight475.2
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass474.0360968
Monoisotopic Mass474.0360968
Topological Polar Surface Area88 Ų
Heavy Atom Count31
Formal Charge0
Complexity726
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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