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 | Shenzhen | Inquiry |
24131-32-6 / 1-(bromomethyl)-3,5-bis(phenylmethoxy)benzene
Basic Information
CAS
24131-32-6
Multi CAS
No
Molecular Formula
C21H19BrO2
Molecular Weight
383.300000
Exact Mass
382.056840
SMILES
C1=CC=C(C=C1)COC2=CC(=CC(=C2)CBr)OCC3=CC=CC=C3
InChI
InChI=1S/C21H19BrO2/c22-14-19-11-20(23-15-17-7-3-1-4-8-17)13-21(12-19)24-16-18-9-5-2-6-10-18/h1-13H,14-16H2
InChIKey
WGMYJGAUAQXYFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
100.62
TPSA
18.46
LogP / Solubility
WLOGP
5.74
MLOGP
5.07
XLogP3
5.4
Consensus LogP
5.4
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.76
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)
-0.98
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
2.5
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