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, 0.1g, 5g, 0.25g
- Available purity: >97%
- Inventory rows with stock: 8
- 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 | -- | 4 In Stock | Shanghai | Inquiry |
| 1g | >97% | 4 In Stock | Shanghai | Inquiry |
| 0.1g | -- | 3 In Stock | Beijing | Inquiry |
| 0.1g | >97% | 3 In Stock | Beijing | Inquiry |
| 5g | -- | 3 In Stock | Shanghai | Inquiry |
| 5g | >97% | 3 In Stock | Shenzhen | Inquiry |
| 0.25g | -- | 2 In Stock | Hong Kong | Inquiry |
| 0.25g | >97% | 2 In Stock | Shanghai | Inquiry |
3962-77-4 / 2-methoxy-1,4-dinitrobenzene
Basic Information
CAS
3962-77-4
Multi CAS
No
Molecular Formula
C7H6N2O5
Molecular Weight
198.130000
Exact Mass
198.027671
InChI
InChI=1S/C7H6N2O5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3
InChIKey
MUBJXSCTPOBLCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
46.3
TPSA
95.51
LogP / Solubility
WLOGP
1.51
MLOGP
1.33
XLogP3
1.5
Consensus LogP
1.45
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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