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: 1g, 10g, 0.1g, 0.25g, 5g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 1g | -- | 2 In Stock | Hong Kong | Inquiry |
| 1g | ≥95% | 2 In Stock | Hong Kong | Inquiry |
| 10g | -- | 2 In Stock | Shenzhen | Inquiry |
| 10g | ≥95% | 2 In Stock | Beijing | Inquiry |
| 0.1g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 0.1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
| 0.25g | -- | 0 Out of Stock | Beijing | Inquiry |
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
| 5g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
82657-74-7 / 1-(bromomethyl)-2-methylsulfonylbenzene
Basic Information
CAS
82657-74-7
Multi CAS
No
Molecular Formula
C8H9BRO2S
Molecular Weight
249.130000
Exact Mass
247.950660
InChI
InChI=1S/C8H9BrO2S/c1-12(10,11)8-5-3-2-4-7(8)6-9/h2-5H,6H2,1H3
InChIKey
ZBLBWTFICJOODX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
52.18
TPSA
34.14
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
1.7
Consensus LogP
1.81
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
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)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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