CAS RN: 1226205-64-6
2-(2-Methoxyphenyl)-isonicotinic acid
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.20260123 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1226205-64-6
- Purity/Analytical Methods: >99.0%
1226205-64-6 / 2-(4-methylphenyl)pyridine-4-carboxylic acid
Basic Information
CAS
1226205-64-6
Multi CAS
No
Molecular Formula
C13H11NO2
Molecular Weight
213.230000
Exact Mass
213.078979
SMILES
CC1=CC=C(C=C1)C2=NC=CC(=C2)C(=O)O
InChI
InChI=1S/C13H11NO2/c1-9-2-4-10(5-3-9)12-8-11(13(15)16)6-7-14-12/h2-8H,1H3,(H,15,16)
InChIKey
MEIHBEUENXGUND-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.37
TPSA
50.19
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
2.7
Consensus LogP
2.63
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly 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)
-2.06
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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