CAS RN: 2098545-90-3
6-chloro-4-((2-chlorophenyl)amino)nicotinamide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251218 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2098545-90-3
- Purity/Analytical Methods: >99.0%
2098545-90-3 / 6-chloro-4-(2-chloroanilino)pyridine-3-carboxamide
Basic Information
CAS
2098545-90-3
Multi CAS
No
Molecular Formula
C12H9Cl2N3O
Molecular Weight
282.120000
Exact Mass
281.012267
SMILES
C1=CC=C(C(=C1)NC2=CC(=NC=C2C(=O)N)Cl)Cl
InChI
InChI=1S/C12H9Cl2N3O/c13-8-3-1-2-4-9(8)17-10-5-11(14)16-6-7(10)12(15)18/h1-6H,(H2,15,18)(H,16,17)
InChIKey
IQJKFIKLLQKKDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.5
TPSA
68.01
LogP / Solubility
WLOGP
3.23
MLOGP
2.85
XLogP3
3.4
Consensus LogP
3.16
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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