Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 10g, 100g, 25g, 500g
- Available purity: >98%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | >98% | 5 In Stock | Hong Kong | Inquiry |
| 10g | >98% | 4 In Stock | Beijing | Inquiry |
| 100g | >98% | 3 In Stock | Hong Kong | Inquiry |
| 25g | >98% | 2 In Stock | Shenzhen | Inquiry |
| 500g | >98% | 0 Out of Stock | Shenzhen | Inquiry |
20469-65-2 / 1-bromo-3,5-dimethoxybenzene
Basic Information
CAS
20469-65-2
Multi CAS
No
Molecular Formula
C8H9BrO2
Molecular Weight
217.060000
Exact Mass
215.978590
SMILES
COC1=CC(=CC(=C1)Br)OC
InChI
InChI=1S/C8H9BrO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3
InChIKey
KRWRFIMBWRVMKE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.25
TPSA
18.46
LogP / Solubility
WLOGP
2.47
MLOGP
2.17
XLogP3
2.7
Consensus LogP
2.45
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
