![CAS 1250980-10-9 [1,1′:3′,1”-Terphenyl]-4,4”-dicarboxylic acid, 5′-bromo- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1250980-10-9.gif)
CAS RN: 1250980-10-9
[1,1′:3′,1”-Terphenyl]-4,4”-dicarboxylic acid, 5′-bromo-
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.20260512 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1250980-10-9
- Purity/Analytical Methods: >99.0%
1250980-10-9 / 4-[3-bromo-5-(4-carboxyphenyl)phenyl]benzoic acid
Basic Information
CAS
1250980-10-9
Multi CAS
No
Molecular Formula
C20H13BrO4
Molecular Weight
397.200000
Exact Mass
395.999720
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)Br)C3=CC=C(C=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C20H13BrO4/c21-18-10-16(12-1-5-14(6-2-12)19(22)23)9-17(11-18)13-3-7-15(8-4-13)20(24)25/h1-11H,(H,22,23)(H,24,25)
InChIKey
SJPCRNBUFAEKHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
98.93
TPSA
74.6
LogP / Solubility
WLOGP
5.18
MLOGP
4.58
XLogP3
4.9
Consensus LogP
4.89
Log S (ESOL)
-5.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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