Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
183658-27-7 / 2-ethylhexyl 2,3,4,5-tetrabromobenzoate
Basic Information
CAS
183658-27-7
Multi CAS
No
Molecular Formula
C15H18Br4O2
Molecular Weight
549.900000
Exact Mass
549.799930
SMILES
CCCCC(CC)COC(=O)C1=CC(=C(C(=C1Br)Br)Br)Br
InChI
InChI=1S/C15H18Br4O2/c1-3-5-6-9(4-2)8-21-15(20)10-7-11(16)13(18)14(19)12(10)17/h7,9H,3-6,8H2,1-2H3
InChIKey
HVDXCGSGEQKWGB-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
100.83
TPSA
26.3
LogP / Solubility
WLOGP
7.11
MLOGP
6.3
XLogP3
7.7
Consensus LogP
7.04
Log S (ESOL)
-7.48
Class (ESOL)
Insoluble
Log S (Ali)
-9.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.98
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.03
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 37 of 37 companies. For more detailed information, please visit ECHA C&L website.
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