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: 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 | -- | 5 In Stock | Shanghai | Inquiry |
| 5g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 10g | -- | 5 In Stock | Shanghai | Inquiry |
| 10g | ≥98% | 5 In Stock | Hong Kong | Inquiry |
| 25g | -- | 1 In Stock | Shenzhen | Inquiry |
| 25g | ≥98% | 1 In Stock | Hong Kong | Inquiry |
| 100g | -- | 0 Out of Stock | Beijing | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
| 500g | -- | 0 Out of Stock | Beijing | Inquiry |
| 500g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
24078-21-5 / methyl 3-methyl-4-nitrobenzoate
Basic Information
CAS
24078-21-5
Multi CAS
No
Molecular Formula
C9H9NO4
Molecular Weight
195.170000
Exact Mass
195.053158
SMILES
CC1=C(C=CC(=C1)C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-6-5-7(9(11)14-2)3-4-8(6)10(12)13/h3-5H,1-2H3
InChIKey
IEFONJKJLZFGKQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.17
TPSA
69.44
LogP / Solubility
WLOGP
1.69
MLOGP
1.49
XLogP3
2.7
Consensus LogP
1.96
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately 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)
-2.71
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
