CAS RN: 856197-47-2
2-bromo-5-iodo-1,3-bis(1-methylethyl)-Benzene
- Product code: SSC-194096
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 |
856197-47-2 / 2-bromo-5-iodo-1,3-di(propan-2-yl)benzene
Basic Information
CAS
856197-47-2
Multi CAS
No
Molecular Formula
C12H16BRI
Molecular Weight
367.060000
Exact Mass
365.948010
InChI
InChI=1S/C12H16BrI/c1-7(2)10-5-9(14)6-11(8(3)4)12(10)13/h5-8H,1-4H3
InChIKey
IVELKHGZTBWGNN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
Molar refractivity
75.04
TPSA
0.0000
LogP / Solubility
WLOGP
5.3
MLOGP
4.68
XLogP3
5.5
Consensus LogP
5.16
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.69
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)
-1.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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