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, 5g, 10g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 1
- 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 | Shanghai | Inquiry |
| 5g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 10g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | >97% | 0 Out of Stock | Beijing | Inquiry |
| 100g | >97% | 0 Out of Stock | Beijing | Inquiry |
21161-11-5 / 2-nitrobenzene-1,3-dicarboxylic acid
Basic Information
CAS
21161-11-5
Multi CAS
No
Molecular Formula
C8H5NO6
Molecular Weight
211.130000
Exact Mass
211.011687
SMILES
C1=CC(=C(C(=C1)C(=O)O)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)
InChIKey
CAHWDGJDQYAFHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.02
TPSA
117.74
LogP / Solubility
WLOGP
0.99
MLOGP
0.87
XLogP3
0.8
Consensus LogP
0.89
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
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)
-3.3
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
![CAS 4836-00-4 syn-2-Nitrobenzaldoxime [Deprotecting Agent] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/n0486-jpgcontextbwfzdgvyfhjvb3r8mzi1otl8aw1hz2uvanblz3xoyzavadvklzg5mze2odyznta4nzgvtja0odyuanbnfdywy2u0nzzkyjeymti0ztrjzwmznmq2ytaxmzblmmuzyzu5ote1mjuzmmzmztbmmzgxmdiznzbjowjknji0owu.jpeg)
