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EIF4A3-IN-1

CAT: 0127-BUP06810-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP06810-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2095486-67-0
Purity
=98%
Smiles
C(=O)(N1[C@H](CN(C(=O)C2=C(C)N(N=C2)C3=CC(C#N)=CC=C3)CC1)C4=CC=C(Cl)C=C4)C5=CC=C(Br)C=C5

Chemical Information

eIF4A3-IN-1
CAS Number2095486-67-0
PubChem CID137640621
IUPAC Name3-[4-[(3S)-4-(4-bromobenzoyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]benzonitrile
Molecular FormulaC29H23BrClN5O2
Molecular Weight588.9
XLogP5.2
Topological Polar Surface Area82.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity897
SMILES
CC1=C(C=NN1C2=CC=CC(=C2)C#N)C(=O)N3CCN([C@H](C3)C4=CC=C(C=C4)Cl)C(=O)C5=CC=C(C=C5)Br
InChI
InChI=1S/C29H23BrClN5O2/c1-19-26(17-33-36(19)25-4-2-3-20(15-25)16-32)29(38)34-13-14-35(28(37)22-5-9-23(30)10-6-22)27(18-34)21-7-11-24(31)12-8-21/h2-12,15,17,27H,13-14,18H2,1H3/t27-/m1/s1
InChIKey
BDGKKHWJYBQRIE-HHHXNRCGSA-N
Chemical Structure
2D Structure
2D structure of eIF4A3-IN-1
CAS: 2095486-67-0
CID: 137640621
Formula: C29H23BrClN5O2
MW: 588.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight588.9
XLogP35.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass587.07237
Monoisotopic Mass587.07237
Topological Polar Surface Area82.2 Ų
Heavy Atom Count38
Formal Charge0
Complexity897
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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