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2,4,6-Tribromophenyl caproate

CAT: 0804-HY-101506-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0804-HY-101506-01Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
2,4,6-Tribromophenyl caproate (2,4,6-tribromophenyl caproic acid ester) is an anti-fungal agent.
CAS Number
16732-09-5
UNSPSC
12352005
Hazard Statement
H315-H319
Target
Fungal
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/2,4,6-Tribromophenyl_caproate.html
Purity
98.29
Solubility
DMSO : ≥ 50 mg/mL
Smiles
CCCCCC(OC1=C(Br)C=C(Br)C=C1Br)=O
Molecular Formula
C12H13Br3O2
Molecular Weight
428.94
Precautions
P264-P280-P302+P352-P305+P351+P338-P362+P364
References & Citations
[1]Shusuke Ono, et al. Transdermal patch preparation. JP2002363070A.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2,4,6-Tribromophenyl Hexanoate
CAS Number16732-09-5
PubChem CID567165
IUPAC Name(2,4,6-tribromophenyl) hexanoate
Molecular FormulaC12H13Br3O2
Molecular Weight428.94
XLogP5.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count17
Formal Charge0
Complexity236
SMILES
CCCCCC(=O)OC1=C(C=C(C=C1Br)Br)Br
InChI
InChI=1S/C12H13Br3O2/c1-2-3-4-5-11(16)17-12-9(14)6-8(13)7-10(12)15/h6-7H,2-5H2,1H3
InChIKey
WKADNUIXFNFRSW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4,6-Tribromophenyl Hexanoate
CAS: 16732-09-5
CID: 567165
Formula: C12H13Br3O2
MW: 428.94
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.94
XLogP35.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass427.84452
Monoisotopic Mass425.84657
Topological Polar Surface Area26.3 Ų
Heavy Atom Count17
Formal Charge0
Complexity236
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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