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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
73806-71-0 / 2,3,5,6-tetrabromo-2,6-dimethylheptan-4-one
Basic Information
CAS
73806-71-0
Multi CAS
No
Molecular Formula
C9H14BR4O
Molecular Weight
457.820000
Exact Mass
457.773720
InChI
InChI=1S/C9H14Br4O/c1-8(2,12)6(10)5(14)7(11)9(3,4)13/h6-7H,1-4H3
InChIKey
UTQOYKQNVDGJHW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
76.45
TPSA
17.07
LogP / Solubility
WLOGP
4.43
MLOGP
3.93
XLogP3
4.4
Consensus LogP
4.25
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.79
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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