CAS RN: 1258632-39-1
6-Amino-3-(3-cyanophenyl)picolinic 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.20250922 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1258632-39-1
- Purity/Analytical Methods: >99.0%
1258632-39-1 / 6-amino-3-(3-cyanophenyl)pyridine-2-carboxylic acid
Basic Information
CAS
1258632-39-1
Multi CAS
No
Molecular Formula
C13H9N3O2
Molecular Weight
239.230000
Exact Mass
239.069477
SMILES
C1=CC(=CC(=C1)C2=C(N=C(C=C2)N)C(=O)O)C#N
InChI
InChI=1S/C13H9N3O2/c14-7-8-2-1-3-9(6-8)10-4-5-11(15)16-12(10)13(17)18/h1-6H,(H2,15,16)(H,17,18)
InChIKey
JHMQDCMZDGDGPZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
65.76
TPSA
100
LogP / Solubility
WLOGP
1.9
MLOGP
1.68
XLogP3
1.7
Consensus LogP
1.76
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
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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