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Benzmalecene

CAT: 0013-GTR19235552-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19235552-03Size:100 mg
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Description
Benzmalecene is a Krebs cycle inhibitor that blocks the active intestinal absorption of taurocholate, as demonstrated in both in vivo and in vitro studies. This small molecule is a useful research tool for investigating bile acid transport, metabolic disorders, and mitochondrial function.
CAS Number
148-07-2
Field of Research
Infectious Disease & Virology, Metabolism Research
Smiles
C (CC1=CC=C (Cl) C=C1) (C (NC (C=CC (O) =O) =O) C) C2=CC=C (Cl) C=C2
Molecular Formula
C20H19Cl2NO3
Molecular Weight
392.28
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Benzmalecene

RN given refers to parent cpd; structure

CAS Number148-07-2
PubChem CID20838642
IUPAC Name(Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid
Molecular FormulaC20H19Cl2NO3
Molecular Weight392.3
XLogP4.7
Topological Polar Surface Area66.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity495
SMILES
CC(C(CC1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)NC(=O)/C=C\C(=O)O
InChI
InChI=1S/C20H19Cl2NO3/c1-13(23-19(24)10-11-20(25)26)18(15-4-8-17(22)9-5-15)12-14-2-6-16(21)7-3-14/h2-11,13,18H,12H2,1H3,(H,23,24)(H,25,26)/b11-10-
InChIKey
NKPCAAMLVDTZOB-KHPPLWFESA-N
Chemical Structure
2D Structure
2D structure of Benzmalecene
CAS: 148-07-2
CID: 20838642
Formula: C20H19Cl2NO3
MW: 392.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.3
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass391.0741989
Monoisotopic Mass391.0741989
Topological Polar Surface Area66.4 Ų
Heavy Atom Count26
Formal Charge0
Complexity495
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-156964Benzmalecene

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