CAS RN: 1331-14-2
DICHLORO-4-NITROANILINE
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.20251119 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1331-14-2
- Purity/Analytical Methods: >99.0%
1331-14-2 / 2,3-dichloro-4-nitroaniline
Basic Information
CAS
1331-14-2
Multi CAS
No
Molecular Formula
C6H4Cl2N2O2
Molecular Weight
207.010000
Exact Mass
205.964983
SMILES
C1=CC(=C(C(=C1N)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H4Cl2N2O2/c7-5-3(9)1-2-4(6(5)8)10(11)12/h1-2H,9H2
InChIKey
BOHXXTUGYSFUHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.53
TPSA
69.16
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
2.3
Consensus LogP
2.32
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22
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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