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: 10g, 25g, 0.1g, 0.25g, 1g, 5g
- Available purity: ≥98%
- Inventory rows with stock: 6
- 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 |
|---|---|---|---|---|
| 10g | ≥98% | 3 In Stock | Shenzhen | Inquiry |
| 25g | ≥98% | 2 In Stock | Shenzhen | Inquiry |
| 0.1g | ≥98% | 1 In Stock | Shanghai | Inquiry |
| 0.25g | ≥98% | 1 In Stock | Hong Kong | Inquiry |
| 1g | ≥98% | 1 In Stock | Hong Kong | Inquiry |
| 5g | ≥98% | 1 In Stock | Shenzhen | Inquiry |
4836-69-5 / 1-ethoxy-2,4-dinitrobenzene
Basic Information
CAS
4836-69-5
Multi CAS
Yes
Molecular Formula
C8H8N2O5
Molecular Weight
212.160000
Exact Mass
212.043321
InChI
InChI=1S/C8H8N2O5/c11-4-3-6-1-2-7(9(12)13)5-8(6)10(14)15/h1-2,5,11H,3-4H2
InChIKey
AONMTYOVKUOHQP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
50.92
TPSA
95.51
LogP / Solubility
WLOGP
1.9
MLOGP
1.67
XLogP3
2.3
Consensus LogP
1.96
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66
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
![CAS 4837-14-3 1-bromo-4-[(difluoromethyl)sulfanyl]benzene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/4837-14-3.gif)
