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CAS 1442006-75-8 5,5′,5”-(benzene-1,3,5-triyl)tris(thiophene-2-carboxylic acid) molecular structure lightbox
CAS RN: 1442006-75-8

5,5′,5”-(benzene-1,3,5-triyl)tris(thiophene-2-carboxylic acid)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250101 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1442006-75-8
  • Purity/Analytical Methods: >99.0%
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1442006-75-8 / 5-[3,5-bis(5-carboxythiophen-2-yl)phenyl]thiophene-2-carboxylic acid

Standard CAS: 1442006-75-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1442006-75-8
Multi CAS
No
Molecular Formula
C21H12O6S3
Molecular Weight
456.500000
Exact Mass
455.979602
SMILES
C1=C(SC(=C1)C(=O)O)C2=CC(=CC(=C2)C3=CC=C(S3)C(=O)O)C4=CC=C(S4)C(=O)O
InChI
InChI=1S/C21H12O6S3/c22-19(23)16-4-1-13(28-16)10-7-11(14-2-5-17(29-14)20(24)25)9-12(8-10)15-3-6-18(30-15)21(26)27/h1-9H,(H,22,23)(H,24,25)(H,26,27)
InChIKey
MOYDDYMFUPDQFI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
21
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
117.26
TPSA
111.9

LogP / Solubility

WLOGP
5.97
MLOGP
5.28
XLogP3
5.5
Consensus LogP
5.58
Log S (ESOL)
-6.55
Class (ESOL)
Insoluble
Log S (Ali)
-7.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.3
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)
-1.27

Drug-likeness / Medicinal Chemistry

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

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