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, 25g, 5g, 10g, 0.1g, 0.25g, 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 |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 25g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 5g | >97% | 4 In Stock | Beijing | Inquiry |
| 10g | >97% | 4 In Stock | Shanghai | Inquiry |
| 0.1g | >97% | 2 In Stock | Shanghai | Inquiry |
| 0.25g | >97% | 2 In Stock | Beijing | Inquiry |
| 100g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
49592-71-4 / methyl 4-methyl-3,5-dinitrobenzoate
Basic Information
CAS
49592-71-4
Multi CAS
No
Molecular Formula
C9H8N2O6
Molecular Weight
240.170000
Exact Mass
240.038236
InChI
InChI=1S/C9H8N2O6/c1-5-7(10(13)14)3-6(9(12)17-2)4-8(5)11(15)16/h3-4H,1-2H3
InChIKey
GQPWXQIRPQMEIJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
55.83
TPSA
112.58
LogP / Solubility
WLOGP
1.6
MLOGP
1.41
XLogP3
1.7
Consensus LogP
1.57
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-3.05
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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