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, 0.1g, 0.25g, 1g, 25g, 100g
- Available purity: >97%
- 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 |
|---|---|---|---|---|
| 5g | >97% | 3 In Stock | Shanghai | Inquiry |
| 0.1g | >97% | 2 In Stock | Beijing | Inquiry |
| 0.25g | >97% | 2 In Stock | Hong Kong | Inquiry |
| 1g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 25g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 100g | >97% | 1 In Stock | Hong Kong | Inquiry |
15968-56-6 / 3,6-dimethyl-2,4-dinitrophenol
Basic Information
CAS
15968-56-6
Multi CAS
No
Molecular Formula
C8H8N2O5
Molecular Weight
212.160000
Exact Mass
212.043321
SMILES
CC1=CC(=C(C(=C1O)[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O5/c1-4-3-6(9(12)13)5(2)7(8(4)11)10(14)15/h3,11H,1-2H3
InChIKey
RROXWBBJMPCPHD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
50.89
TPSA
106.51
LogP / Solubility
WLOGP
1.83
MLOGP
1.61
XLogP3
2.5
Consensus LogP
1.98
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately 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)
-2.72
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
