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CAS 115101-93-4 [1,1′:4′,1”-Terphenyl]-2′,4,4”,5′-tetracarboxylic acid molecular structure lightbox
CAS RN: 115101-93-4

[1,1′:4′,1”-Terphenyl]-2′,4,4”,5′-tetracarboxylic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260607 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: LINT887286
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115101-93-4 / 2,5-bis(4-carboxyphenyl)terephthalic acid

[1,1':4',1''-Terphenyl]-2',4,4'',5'-tetracarboxylic acid | 2,5-bis(4-carboxyphenyl)terephthalic acid | (1,1':4',1"-Terphenyl)-2',4,4",5'-tetracarboxylic acid

Standard CAS: 115101-93-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115101-93-4
Multi CAS
Yes
Molecular Formula
C22H14O8
Molecular Weight
406.300000
Exact Mass
406.068867
SMILES
C1=CC(=CC=C1C2=CC(=C(C=C2C(=O)O)C3=CC=C(C=C3)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C22H14O8/c23-19(24)13-5-1-11(2-6-13)15-9-18(22(29)30)16(10-17(15)21(27)28)12-3-7-14(8-4-12)20(25)26/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKey
AMSDUJSGRUNTLC-UHFFFAOYSA-N
Synonyms
[1,1':4',1''-Terphenyl]-2',4,4'',5'-tetracarboxylic acid 2,5-bis(4-carboxyphenyl)terephthalic acid (1,1':4',1"-Terphenyl)-2',4,4",5'-tetracarboxylic acid (1,1':4',1''-terphenyl)-2',4,4'',5'-tetracarboxylic acid YSWG348

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
105.15
TPSA
149.2

LogP / Solubility

WLOGP
3.81
MLOGP
3.38
XLogP3
3.3
Consensus LogP
3.5
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
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)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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