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CAS 2168-06-1 3,3,3-Tris(4-chlorophenyl)propionic acid molecular structure lightbox
CAS RN: 2168-06-1

3,3,3-Tris(4-chlorophenyl)propionic acid

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260429 1g In stock Shanghai Inquiry
Batchno.20260602 5g In stock Chongqing Inquiry
  • Product code: starshine_CAS2168-06-1
  • Purity/Analytical Methods: >99.0%
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2168-06-1 / 3,3,3-tris(4-chlorophenyl)propanoic acid

Standard CAS: 2168-06-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2168-06-1
Multi CAS
No
Molecular Formula
C21H15Cl3O2
Molecular Weight
405.700000
Exact Mass
404.013763
SMILES
C1=CC(=CC=C1C(CC(=O)O)(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H15Cl3O2/c22-17-7-1-14(2-8-17)21(13-20(25)26,15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h1-12H,13H2,(H,25,26)
InChIKey
LHIVWYJOCNGZRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
106.49
TPSA
37.3

LogP / Solubility

WLOGP
6.46
MLOGP
5.71
XLogP3
6.7
Consensus LogP
6.29
Log S (ESOL)
-6.6
Class (ESOL)
Insoluble
Log S (Ali)
-7.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.26
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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