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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
22509-50-8 / 2,6-dichloro-4-nitrobenzoic acid
Basic Information
CAS
22509-50-8
Multi CAS
No
Molecular Formula
C7H3Cl2NO4
Molecular Weight
236.010000
Exact Mass
234.943913
SMILES
C1=C(C=C(C(=C1Cl)C(=O)O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H3Cl2NO4/c8-4-1-3(10(13)14)2-5(9)6(4)7(11)12/h1-2H,(H,11,12)
InChIKey
UCVGAAAMGILBOD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.08
TPSA
80.44
LogP / Solubility
WLOGP
2.6
MLOGP
2.29
XLogP3
2.8
Consensus LogP
2.56
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-2.31
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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