CAS RN: 1431292-15-7
5,5′-(Pyridine-2,5-diyl)diisophthalic 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.20250613 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1431292-15-7
- Purity/Analytical Methods: >99.0%
1431292-15-7 / 5-[6-(3,5-dicarboxyphenyl)-3-pyridinyl]benzene-1,3-dicarboxylic acid
Basic Information
CAS
1431292-15-7
Multi CAS
No
Molecular Formula
C21H13NO8
Molecular Weight
407.300000
Exact Mass
407.064116
SMILES
C1=CC(=NC=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)C3=CC(=CC(=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C21H13NO8/c23-18(24)13-3-11(4-14(7-13)19(25)26)10-1-2-17(22-9-10)12-5-15(20(27)28)8-16(6-12)21(29)30/h1-9H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKey
BSJOPMLLNCHGJC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
4
Molar refractivity
102.95
TPSA
162.09
LogP / Solubility
WLOGP
3.21
MLOGP
2.85
XLogP3
2.2
Consensus LogP
2.75
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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