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Fluralaner impurity 2

CAT: 0804-HY-45298-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-45298-01Size:100 mg
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Description
Fluralaner impurity 2 is an impurity of Fluralaner.
CAS Number
864725-62-2
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
99.89
Smiles
O=C(O)C1=CC=C(C2=NOC(C(F)(F)F)(C3=CC(Cl)=CC(Cl)=C3)C2)C=C1C
Molecular Formula
C18H12Cl2F3NO3
Molecular Weight
418.19
Precautions
H302, H315, H319, H335
Shipping Conditions
Room Temperature
Storage Conditions
Store at room temperature 3 years
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

4-(5-(3,5-Dichlorophenyl)-5-(tri fluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic acid
CAS Number864725-62-2
PubChem CID23159811
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
Molecular FormulaC18H12Cl2F3NO3
Molecular Weight418.2
XLogP5.4
Topological Polar Surface Area58.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity605
SMILES
CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)O
InChI
InChI=1S/C18H12Cl2F3NO3/c1-9-4-10(2-3-14(9)16(25)26)15-8-17(27-24-15,18(21,22)23)11-5-12(19)7-13(20)6-11/h2-7H,8H2,1H3,(H,25,26)
InChIKey
KBWVSPGZOPXKRR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(5-(3,5-Dichlorophenyl)-5-(tri fluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic acid
CAS: 864725-62-2
CID: 23159811
Formula: C18H12Cl2F3NO3
MW: 418.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.2
XLogP35.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass417.0146331
Monoisotopic Mass417.0146331
Topological Polar Surface Area58.9 Ų
Heavy Atom Count27
Formal Charge0
Complexity605
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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