CAS RN: 95111-49-2
2,3,5,6-Tetrabromo-4-methyl-4-nitro-2,5-cyclohexadien-1-one
- Product code: SSC-210338
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: 25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
95111-49-2 / 2,3,5,6-tetrabromo-4-methyl-4-nitrocyclohexa-2,5-dien-1-one
Basic Information
CAS
95111-49-2
Multi CAS
No
Molecular Formula
C7H3BR4NO3
Molecular Weight
468.720000
Exact Mass
468.680540
InChI
InChI=1S/C7H3Br4NO3/c1-7(12(14)15)5(10)2(8)4(13)3(9)6(7)11/h1H3
InChIKey
KKWDBDVGMIDKLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
70.17
TPSA
60.21
LogP / Solubility
WLOGP
3.61
MLOGP
3.21
XLogP3
3.5
Consensus LogP
3.44
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
