CAS RN: 1246562-60-6
4,4′,4”-(2,4,6-trimethylbenzene-1,3,5-triyl)tribenzoic acid
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-028735
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1246562-60-6 / 4-[3,5-bis(4-carboxyphenyl)-2,4,6-trimethylphenyl]benzoic acid
Basic Information
CAS
1246562-60-6
Multi CAS
No
Molecular Formula
C30H24O6
Molecular Weight
480.500000
Exact Mass
480.157288
SMILES
CC1=C(C(=C(C(=C1C2=CC=C(C=C2)C(=O)O)C)C3=CC=C(C=C3)C(=O)O)C)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C30H24O6/c1-16-25(19-4-10-22(11-5-19)28(31)32)17(2)27(21-8-14-24(15-9-21)30(35)36)18(3)26(16)20-6-12-23(13-7-20)29(33)34/h4-15H,1-3H3,(H,31,32)(H,33,34)(H,35,36)
InChIKey
PBPZGWJKXHZWFE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
24
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
137.84
TPSA
111.9
LogP / Solubility
WLOGP
6.71
MLOGP
5.94
XLogP3
6.5
Consensus LogP
6.38
Log S (ESOL)
-7.14
Class (ESOL)
Insoluble
Log S (Ali)
-8.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.07
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)
-0.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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