CAS RN: 50596-36-6
4-(PYRIDIN-2-YLMETHOXY)BENZOIC 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.20250211 | 100mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS50596-36-6
- Purity/Analytical Methods: >99.0%
50596-36-6 / 4-(pyridin-2-ylmethoxy)benzoic acid
Basic Information
CAS
50596-36-6
Multi CAS
Yes
Molecular Formula
C13H11NO3
Molecular Weight
229.230000
Exact Mass
229.073893
InChI
InChI=1S/C13H11NO3/c15-13(16)10-4-6-12(7-5-10)17-9-11-3-1-2-8-14-11/h1-8H,9H2,(H,15,16)
InChIKey
FONKVXGQOAAQSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.97
TPSA
59.42
LogP / Solubility
WLOGP
2.36
MLOGP
2.08
XLogP3
1.9
Consensus LogP
2.11
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-2.44
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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