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CAS 1426343-45-4 5,5′-(Naphthalene-2,7-diyl)di(isophthalic acid) molecular structure lightbox
CAS RN: 1426343-45-4

5,5′-(Naphthalene-2,7-diyl)di(isophthalic acid)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260529 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINN914204
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1426343-45-4 / 5-[7-(3,5-dicarboxyphenyl)naphthalen-2-yl]benzene-1,3-dicarboxylic acid

Standard CAS: 1426343-45-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1426343-45-4
Multi CAS
No
Molecular Formula
C26H16O8
Molecular Weight
456.400000
Exact Mass
456.084517
SMILES
C1=CC(=CC2=C1C=CC(=C2)C3=CC(=CC(=C3)C(=O)O)C(=O)O)C4=CC(=CC(=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C26H16O8/c27-23(28)19-7-17(8-20(11-19)24(29)30)14-3-1-13-2-4-15(6-16(13)5-14)18-9-21(25(31)32)12-22(10-18)26(33)34/h1-12H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKey
OHXZIXBBRUEXSJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
22
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
122.66
TPSA
149.2

LogP / Solubility

WLOGP
4.97
MLOGP
4.4
XLogP3
4.5
Consensus LogP
4.62
Log S (ESOL)
-5.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.47
Class (SILICOS-IT)
Insoluble

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)
-1.98

Drug-likeness / Medicinal Chemistry

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

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