CAS RN: 22871-55-2
Monoethyl 5-Nitroisophthalate
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.20250311 | 25g / 100g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-111242
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 | Shenzhen | Inquiry |
22871-55-2 / 3-ethoxycarbonyl-5-nitrobenzoic acid
Basic Information
CAS
22871-55-2
Multi CAS
No
Molecular Formula
C10H9NO6
Molecular Weight
239.180000
Exact Mass
239.042987
SMILES
CCOC(=O)C1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H9NO6/c1-2-17-10(14)7-3-6(9(12)13)4-8(5-7)11(15)16/h3-5H,2H2,1H3,(H,12,13)
InChIKey
HOYHBDFTELAGGG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
56.01
TPSA
106.74
LogP / Solubility
WLOGP
1.47
MLOGP
1.3
XLogP3
1.9
Consensus LogP
1.56
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
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)
-3.14
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
