CAS RN: 1629643-34-0
1,2,4,5-Tetrakis(3-carboxyphenyl)benzene
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260422 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1629643-34-0
- Purity/Analytical Methods: >99.0%
1629643-34-0 / 3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid
Basic Information
CAS
1629643-34-0
Multi CAS
No
Molecular Formula
C34H22O8
Molecular Weight
558.500000
Exact Mass
558.131468
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC(=C(C=C2C3=CC(=CC=C3)C(=O)O)C4=CC(=CC=C4)C(=O)O)C5=CC(=CC=C5)C(=O)O
InChI
InChI=1S/C34H22O8/c35-31(36)23-9-1-5-19(13-23)27-17-29(21-7-3-11-25(15-21)33(39)40)30(22-8-4-12-26(16-22)34(41)42)18-28(27)20-6-2-10-24(14-20)32(37)38/h1-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
FEUJAYRFYGWSSY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
30
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
156.02
TPSA
149.2
LogP / Solubility
WLOGP
7.15
MLOGP
6.33
XLogP3
6.5
Consensus LogP
6.66
Log S (ESOL)
-7.81
Class (ESOL)
Insoluble
Log S (Ali)
-9.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.05
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5
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