CAS RN: 1261948-84-8
1,3-Benzenedicarboxylic acid, 5-(6-carboxy-3-pyridinyl)-
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.20260319 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1261948-84-8
- Purity/Analytical Methods: >99.0%
1261948-84-8 / 5-(6-carboxy-3-pyridinyl)benzene-1,3-dicarboxylic acid
Basic Information
CAS
1261948-84-8
Multi CAS
No
Molecular Formula
C14H9NO6
Molecular Weight
287.220000
Exact Mass
287.042987
SMILES
C1=CC(=NC=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C14H9NO6/c16-12(17)9-3-8(4-10(5-9)13(18)19)7-1-2-11(14(20)21)15-6-7/h1-6H,(H,16,17)(H,18,19)(H,20,21)
InChIKey
CVJYQEUMYJIICH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
70.55
TPSA
124.79
LogP / Solubility
WLOGP
1.84
MLOGP
1.63
XLogP3
1.4
Consensus LogP
1.62
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-3.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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