CAS RN: 3531-19-9
6-Chloro-2,4-dinitroaniline
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.20250910 | 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: ICTC0657
- Purity/Analytical Methods: >98.0%(GC)
3531-19-9 / 2-chloro-4,6-dinitroaniline
Basic Information
CAS
3531-19-9
Multi CAS
Yes
Molecular Formula
C6H4CLN3O4
Molecular Weight
217.570000
Exact Mass
216.989033
InChI
InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
InChIKey
LHRIICYSGQGXSX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
49.17
TPSA
112.3
LogP / Solubility
WLOGP
1.74
MLOGP
1.53
XLogP3
2.1
Consensus LogP
1.79
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.81
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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