CAS RN: 154306-50-0
4-Pyridinecarboxylic acid, 4,4′-(1,4-phenylene) ester
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.20260531 | 100mg / 500mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINP887453
154306-50-0 / [4-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate
Basic Information
CAS
154306-50-0
Multi CAS
No
Molecular Formula
C18H12N2O4
Molecular Weight
320.300000
Exact Mass
320.079707
SMILES
C1=CC(=CC=C1OC(=O)C2=CC=NC=C2)OC(=O)C3=CC=NC=C3
InChI
InChI=1S/C18H12N2O4/c21-17(13-5-9-19-10-6-13)23-15-1-2-16(4-3-15)24-18(22)14-7-11-20-12-8-14/h1-12H
InChIKey
LGZPECRBROJIHY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
84.83
TPSA
78.38
LogP / Solubility
WLOGP
2.92
MLOGP
2.58
XLogP3
2.6
Consensus LogP
2.7
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
