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CAS 2226465-62-7 5-([2,2′:6′,2”-terpyridin]-4′-yl)isophthalic acid molecular structure lightbox
CAS RN: 2226465-62-7

5-([2,2′:6′,2”-terpyridin]-4′-yl)isophthalic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260626 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2226465-62-7
  • Purity/Analytical Methods: >99.0%
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2226465-62-7 / 5-(2,6-dipyridin-2-yl-4-pyridinyl)benzene-1,3-dicarboxylic acid

Standard CAS: 2226465-62-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2226465-62-7
Multi CAS
No
Molecular Formula
C23H15N3O4
Molecular Weight
397.400000
Exact Mass
397.106256
SMILES
C1=CC=NC(=C1)C2=CC(=CC(=N2)C3=CC=CC=N3)C4=CC(=CC(=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C23H15N3O4/c27-22(28)16-9-14(10-17(11-16)23(29)30)15-12-20(18-5-1-3-7-24-18)26-21(13-15)19-6-2-4-8-25-19/h1-13H,(H,27,28)(H,29,30)
InChIKey
GWPXBACDSFVWOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
24
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
110.05
TPSA
113.27

LogP / Solubility

WLOGP
4.27
MLOGP
3.78
XLogP3
2.8
Consensus LogP
3.62
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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