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 | Hong Kong | Inquiry |
93869-52-4 / 1-bromo-4-[(4-bromophenyl)-phenylphosphoryl]benzene
Basic Information
CAS
93869-52-4
Multi CAS
No
Molecular Formula
C18H13BR2OP
Molecular Weight
436.100000
Exact Mass
435.905030
InChI
InChI=1S/C18H13Br2OP/c19-14-6-10-17(11-7-14)22(21,16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H
InChIKey
URGNHDJCYWEAKG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
101.23
TPSA
17.07
LogP / Solubility
WLOGP
4.85
MLOGP
4.3
XLogP3
4.2
Consensus LogP
4.45
Log S (ESOL)
-6.01
Class (ESOL)
Insoluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.88
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
