CAS RN: 16648-53-6
N-Ethoxycarbonyl-3-nitro-p-toluidine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251020 | 5g | In stock | Shanghai | Inquiry |
- Product code: SSC-072672
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
16648-53-6 / ethyl N-(4-methyl-3-nitrophenyl)carbamate
Basic Information
CAS
16648-53-6
Multi CAS
No
Molecular Formula
C10H12N2O4
Molecular Weight
224.210000
Exact Mass
224.079707
SMILES
CCOC(=O)NC1=CC(=C(C=C1)C)[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O4/c1-3-16-10(13)11-8-5-4-7(2)9(6-8)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)
InChIKey
ZSEVLTABICCPPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.48
TPSA
81.47
LogP / Solubility
WLOGP
2.47
MLOGP
2.18
XLogP3
2.4
Consensus LogP
2.35
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-2.33
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
