![CAS 1159596-05-0 “5′-(2H-tetrazol-5-yl)-[1,1′:3′,1″”-terphenyl] -4,4″”-dicarboxylic acid” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1159596-05-0.gif)
CAS RN: 1159596-05-0
“5′-(2H-tetrazol-5-yl)-[1,1′:3′,1″”-terphenyl] -4,4″”-dicarboxylic acid”
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250426 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1159596-05-0
- Purity/Analytical Methods: >99.0%
1159596-05-0 / 4-(4-carboxyphenyl)-2-phenyl-6-(2H-tetrazol-5-yl)benzoic acid
SCHEMBL2513525 | SCHEMBL12203133 | CS-0170028
Basic Information
CAS
1159596-05-0
Multi CAS
Yes
Molecular Formula
C21H14N4O4
Molecular Weight
386.400000
Exact Mass
386.101505
SMILES
C1=CC=C(C=C1)C2=C(C(=CC(=C2)C3=CC=C(C=C3)C(=O)O)C4=NNN=N4)C(=O)O
InChI
InChI=1S/C21H14N4O4/c26-20(27)14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)18(21(28)29)17(11-15)19-22-24-25-23-19/h1-11H,(H,26,27)(H,28,29)(H,22,23,24,25)
InChIKey
RHKSHLMNQNJBIS-UHFFFAOYSA-N
Synonyms
SCHEMBL2513525
SCHEMBL12203133
CS-0170028
5'-(2H-tetrazol-5-yl)-[1,1':3',1"-terphenyl] -4,4"-dicarboxylic acid
5'-(2H-Tetrazol-5-yl)[1,1':3',1''-terphenyl]-4,4''-dicarboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
23
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
104.4
TPSA
129.06
LogP / Solubility
WLOGP
3.6
MLOGP
3.19
XLogP3
3.4
Consensus LogP
3.4
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.76
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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