CAS RN: 157891-77-5
1,1′-(4,4′-oxydi(4,1-phenylene))bis(2-bromo-2-methylpropan-1-one)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250425 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-066591
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
157891-77-5 / 2-bromo-1-[4-[4-(2-bromo-2-methylpropanoyl)phenoxy]phenyl]-2-methylpropan-1-one
Basic Information
CAS
157891-77-5
Multi CAS
No
Molecular Formula
C20H20Br2O3
Molecular Weight
468.200000
Exact Mass
467.975870
SMILES
CC(C)(C(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)C(C)(C)Br)Br
InChI
InChI=1S/C20H20Br2O3/c1-19(2,21)17(23)13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)18(24)20(3,4)22/h5-12H,1-4H3
InChIKey
NLQYLAGTRCDBEY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
107.63
TPSA
43.37
LogP / Solubility
WLOGP
6.19
MLOGP
5.48
XLogP3
5.6
Consensus LogP
5.76
Log S (ESOL)
-6.6
Class (ESOL)
Insoluble
Log S (Ali)
-7.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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