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CRAC intermediate 2

CAT: 0931-T10885-01Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T10885-01Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
123066-64-8
Target
Calcium Channel
Related Pathways
Membrane transporter/Ion channel, Metabolism
Purity
0.9969
Bioactivity
CRAC intermediate 2 is used as an intermediate compound in the synthesis of CRAC inhibitors.
Smiles
NC1=CC=C(C=C1)N1N=C(C=C1C(F)(F)F)C(F)(F)F
Molecular Formula
C11H7F6N3
Molecular Weight
295.18
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)aniline
CAS Number123066-64-8
PubChem CID2740668
IUPAC Name4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline
Molecular FormulaC11H7F6N3
Molecular Weight295.18
XLogP3.1
Topological Polar Surface Area43.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity334
SMILES
C1=CC(=CC=C1N)N2C(=CC(=N2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C11H7F6N3/c12-10(13,14)8-5-9(11(15,16)17)20(19-8)7-3-1-6(18)2-4-7/h1-5H,18H2
InChIKey
XOXBUERZFCPKDR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)aniline
CAS: 123066-64-8
CID: 2740668
Formula: C11H7F6N3
MW: 295.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight295.18
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count1
Exact Mass295.05441621
Monoisotopic Mass295.05441621
Topological Polar Surface Area43.8 Ų
Heavy Atom Count20
Formal Charge0
Complexity334
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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Alternative Products

CatalogName
MBS5752952CRAC intermediate 1
MBS5752953CRAC intermediate 2
A13753-25CRAC intermediate 2 25mg
A13753-5CRAC intermediate 2 5mg
A20601-200CRAC intermediate 1 200mg
A20601-10CRAC intermediate 1 10mg
A20601-5CRAC intermediate 1 5mg
A20601-100CRAC intermediate 1 100mg
A13753-200CRAC intermediate 2 200mg
A13753-100CRAC intermediate 2 100mg

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