CAS RN: 1071125-59-1
4,4′,4”-(benzene-1,3,5-triyltris(oxy))tribenzoic acid
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260531 | 200mg / 1g / 5g / 10g | Confirm by inquiry | Shanghai, Shandong | 5-7 business days | Inquiry |
- Product code: starshine_CAS1071125-59-1
- Purity/Analytical Methods: >99.0%
1071125-59-1 / 4-[3,5-bis(4-carboxyphenoxy)phenoxy]benzoic acid
4,4',4''-(benzene-1,3,5-triyltris(oxy))tribenzoic acid | 4-[3,5-bis(4-carboxyphenoxy)phenoxy]benzoic acid | MFCD30475486
Basic Information
CAS
1071125-59-1
Multi CAS
No
Molecular Formula
C27H18O9
Molecular Weight
486.400000
Exact Mass
486.095082
SMILES
C1=CC(=CC=C1C(=O)O)OC2=CC(=CC(=C2)OC3=CC=C(C=C3)C(=O)O)OC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C27H18O9/c28-25(29)16-1-7-19(8-2-16)34-22-13-23(35-20-9-3-17(4-10-20)26(30)31)15-24(14-22)36-21-11-5-18(6-12-21)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
InChIKey
PNPPEOGLIXXLAG-UHFFFAOYSA-N
Synonyms
4,4',4''-(benzene-1,3,5-triyltris(oxy))tribenzoic acid
4-[3,5-bis(4-carboxyphenoxy)phenoxy]benzoic acid
MFCD30475486
YSWG064
SCHEMBL29531785
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
24
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
3
Molar refractivity
126.87
TPSA
139.59
LogP / Solubility
WLOGP
6.16
MLOGP
5.45
XLogP3
5.1
Consensus LogP
5.57
Log S (ESOL)
-6.63
Class (ESOL)
Insoluble
Log S (Ali)
-7.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.01
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)
-1.31
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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