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4-Iodobutyl benzoate

CAT: 0013-GTR19258605-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19258605-01Size:50 mg
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Description
4-Iodobutyl benzoate is structurally related to bicyclic heterocyclic compounds such as indole and indoline. It functions as a metabolite of drug amides and is utilized in the treatment of inflammatory bowel disease, degenerative diseases, and intestinal disorders. 4-Iodobutyl benzoate inhibits the activity of proteolytic enzymes by binding to their active sites.
CAS Number
19097-44-0
Smiles
O=C (OCCCCI) C=1C=CC=CC1
Molecular Formula
C11H13IO2
Molecular Weight
304.124
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-Iodobutyl benzoate
CAS Number19097-44-0
PubChem CID284211
IUPAC Name4-iodobutyl benzoate
Molecular FormulaC11H13IO2
Molecular Weight304.12
XLogP4.6
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count14
Formal Charge0
Complexity165
SMILES
C1=CC=C(C=C1)C(=O)OCCCCI
InChI
InChI=1S/C11H13IO2/c12-8-4-5-9-14-11(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKey
VVPUIKNICYCXJZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Iodobutyl benzoate
CAS: 19097-44-0
CID: 284211
Formula: C11H13IO2
MW: 304.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight304.12
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass303.99603
Monoisotopic Mass303.99603
Topological Polar Surface Area26.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity165
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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