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, 25g, 100g, 500g
- Available purity: ≥98%
- Inventory rows with stock: 2
- 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% | 4 In Stock | Beijing | Inquiry |
| 10g | ≥98% | 3 In Stock | Beijing | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
| 500g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
5339-26-4 / 1-(2-bromoethyl)-4-nitrobenzene
Basic Information
CAS
5339-26-4
Multi CAS
Yes
Molecular Formula
BC8H8O2Rn
Molecular Weight
230.060000
Exact Mass
228.973840
InChI
InChI=1S/C8H8BrNO2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6H2
InChIKey
NTURQZFFJDCTMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
50.59
TPSA
43.14
LogP / Solubility
WLOGP
2.53
MLOGP
2.23
XLogP3
2.9
Consensus LogP
2.55
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.33
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
