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CAS 2127158-11-4 [1,1′:3′,1”-terphenyl]-3,4”,5-tricarboxylic acid molecular structure lightbox
CAS RN: 2127158-11-4

[1,1′:3′,1”-terphenyl]-3,4”,5-tricarboxylic acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260614 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS2127158-11-4
  • Purity/Analytical Methods: >99.0%
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2127158-11-4 / 3,5-bis(3-carboxyphenyl)benzoic acid

Standard CAS: 2127158-11-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2127158-11-4
Multi CAS
No
Molecular Formula
C21H14O6
Molecular Weight
362.300000
Exact Mass
362.079038
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC(=C2)C(=O)O)C3=CC(=CC=C3)C(=O)O
InChI
InChI=1S/C21H14O6/c22-19(23)14-5-1-3-12(7-14)16-9-17(11-18(10-16)21(26)27)13-4-2-6-15(8-13)20(24)25/h1-11H,(H,22,23)(H,24,25)(H,26,27)
InChIKey
WCDYDZCJRQPZQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
18
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
98.19
TPSA
111.9

LogP / Solubility

WLOGP
4.12
MLOGP
3.64
XLogP3
3.8
Consensus LogP
3.85
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
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)
-2.01

Drug-likeness / Medicinal Chemistry

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

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