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XL335

CAT: 0607-B1528-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B1528-50Size:50 mg
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Description
FXR agonist
CAS Number
629664-81-9
Product Name Alternative
propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
Field of Research
Others FXR
Purity
0.98
Form
A solid
Solubility
insoluble in H2O; insoluble in EtOH; ≥20.4 mg/mL in DMSO
Smiles
CC(C)OC(=O)C1=CN(CC(C2=C1NC3=CC=CC=C32)(C)C)C(=O)C4=CC(=C(C=C4)F)F
Molecular Formula
C25H24F2N2O3
Molecular Weight
438.48
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Turofexorate Isopropyl

Turofexorate isopropyl is a member of indoles.

CAS Number629664-81-9
PubChem CID10026128
IUPAC Namepropan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
Molecular FormulaC25H24F2N2O3
Molecular Weight438.5
XLogP5.1
Topological Polar Surface Area62.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity768
SMILES
CC(C)OC(=O)C1=CN(CC(C2=C1NC3=CC=CC=C32)(C)C)C(=O)C4=CC(=C(C=C4)F)F
InChI
InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
InChIKey
INASOKQDNHHMRE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Turofexorate Isopropyl
CAS: 629664-81-9
CID: 10026128
Formula: C25H24F2N2O3
MW: 438.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.5
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass438.17549896
Monoisotopic Mass438.17549896
Topological Polar Surface Area62.4 Ų
Heavy Atom Count32
Formal Charge0
Complexity768
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

Alternative Products

CatalogName
S2694-10mM/1mLTurofexorate Isopropyl (XL335)
MBS132683-01WAY-362450 (XL335)

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