![CAS 85827-90-3 2-[(4-chlorophenyl)amino]isonicotinic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/85827-90-3.gif)
CAS RN: 85827-90-3
2-[(4-chlorophenyl)amino]isonicotinic acid
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.20250202 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS85827-90-3
- Purity/Analytical Methods: >99.0%
85827-90-3 / 2-(4-chloroanilino)pyridine-4-carboxylic acid
Basic Information
CAS
85827-90-3
Multi CAS
No
Molecular Formula
C12H9CLN2O2
Molecular Weight
248.660000
Exact Mass
248.035255
InChI
InChI=1S/C12H9ClN2O2/c13-9-1-3-10(4-2-9)15-11-7-8(12(16)17)5-6-14-11/h1-7H,(H,14,15)(H,16,17)
InChIKey
SWZYBZIVMGFDNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.93
TPSA
62.22
LogP / Solubility
WLOGP
3.18
MLOGP
2.8
XLogP3
2.9
Consensus LogP
2.96
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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