CAS RN: 118688-54-3
3,3′,3”-(1,3,5-Benzoltriyl)tris(benzoesaeure)
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250819 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS118688-54-3
- Purity/Analytical Methods: >99.0%
118688-54-3 / 3-[3,5-bis(3-carboxyphenyl)phenyl]benzoic acid
5'-(3-Carboxyphenyl)-[1,1':3',1''-terphenyl]-3,3''-dicarboxylic acid | 1,3,5-TRI(3-CARBOXYPHENYL)BENZENE | 3-[3,5-bis(3-carboxyphenyl)phenyl]benzoic acid
Basic Information
CAS
118688-54-3
Multi CAS
No
Molecular Formula
C27H18O6
Molecular Weight
438.400000
Exact Mass
438.110338
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC(=C2)C3=CC(=CC=C3)C(=O)O)C4=CC(=CC=C4)C(=O)O
InChI
InChI=1S/C27H18O6/c28-25(29)19-7-1-4-16(10-19)22-13-23(17-5-2-8-20(11-17)26(30)31)15-24(14-22)18-6-3-9-21(12-18)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
InChIKey
SXGSTTJNKYIOOF-UHFFFAOYSA-N
Synonyms
5'-(3-Carboxyphenyl)-[1,1':3',1''-terphenyl]-3,3''-dicarboxylic acid
1,3,5-TRI(3-CARBOXYPHENYL)BENZENE
3-[3,5-bis(3-carboxyphenyl)phenyl]benzoic acid
3,3',3''-(1,3,5-Benzoltriyl)tris(benzoesaeure)
3-(2-Oxoindolin-5-yl)benzoic acid
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
123.63
TPSA
111.9
LogP / Solubility
WLOGP
5.78
MLOGP
5.12
XLogP3
5.4
Consensus LogP
5.43
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.03
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)
-1.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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