![CAS 848569-04-0 Benzoic acid, 4,4′,4”-[nitrilotris(4,1-phenylene-2,1-ethynediyl)]tris- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/848569-04-0.gif)
CAS RN: 848569-04-0
Benzoic acid, 4,4′,4”-[nitrilotris(4,1-phenylene-2,1-ethynediyl)]tris-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250218 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS848569-04-0
- Purity/Analytical Methods: >99.0%
848569-04-0 / 4-[2-[4-[4-[2-(4-carboxyphenyl)ethynyl]-N-[4-[2-(4-carboxyphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoic acid
Basic Information
CAS
848569-04-0
Multi CAS
No
Molecular Formula
C45H27NO6
Molecular Weight
677.700000
Exact Mass
677.183838
InChI
InChI=1S/C45H27NO6/c47-43(48)37-19-7-31(8-20-37)1-4-34-13-25-40(26-14-34)46(41-27-15-35(16-28-41)5-2-32-9-21-38(22-10-32)44(49)50)42-29-17-36(18-30-42)6-3-33-11-23-39(24-12-33)45(51)52/h7-30H,(H,47,48)(H,49,50)(H,51,52)
InChIKey
IAQAJWTWEPOODJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
36
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
199.27
TPSA
115.14
LogP / Solubility
WLOGP
8.45
MLOGP
7.49
XLogP3
9.8
Consensus LogP
8.58
Log S (ESOL)
-9.48
Class (ESOL)
Insoluble
Log S (Ali)
-11.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.8
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.85
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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