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AER-271

CAT: 0931-T7946-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T7946-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
634913-39-6
Target
Aquaporin
Related Pathways
Membrane transporter/Ion channel
Purity
0.9903
Bioactivity
AER-271 is an inhibitor of aquaporin-4.
Smiles
N(C(=O)C1=C(OP(=O)(O)O)C=CC(Cl)=C1)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2
Molecular Formula
C15H9ClF6NO5P
Molecular Weight
463.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-((3,5-Bis(trifluoromethyl) phenyl)carbamoyl)-4-chlorophenyl dihydrogen phosphate
CAS Number634913-39-6
PubChem CID10412080
IUPAC Name[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] dihydrogen phosphate
Molecular FormulaC15H9ClF6NO5P
Molecular Weight463.65
XLogP3.5
Topological Polar Surface Area95.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity620
SMILES
C1=CC(=C(C=C1Cl)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)OP(=O)(O)O
InChI
InChI=1S/C15H9ClF6NO5P/c16-9-1-2-12(28-29(25,26)27)11(6-9)13(24)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6H,(H,23,24)(H2,25,26,27)
InChIKey
WSHXPHFIHYXZKC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-((3,5-Bis(trifluoromethyl) phenyl)carbamoyl)-4-chlorophenyl dihydrogen phosphate
CAS: 634913-39-6
CID: 10412080
Formula: C15H9ClF6NO5P
MW: 463.65
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.65
XLogP33.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass462.9811061
Monoisotopic Mass462.9811061
Topological Polar Surface Area95.9 Ų
Heavy Atom Count29
Formal Charge0
Complexity620
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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