CAS RN: 5728-33-6
3′-METHYLBIPHENYL-4-CARBOXYLIC 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.20251210 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS5728-33-6
- Purity/Analytical Methods: >99.0%
5728-33-6 / 4-(3-methylphenyl)benzoic acid
Basic Information
CAS
5728-33-6
Multi CAS
Yes
Molecular Formula
C14H12O2
Molecular Weight
212.240000
Exact Mass
212.083730
InChI
InChI=1S/C14H12O2/c1-10-3-2-4-13(9-10)11-5-7-12(8-6-11)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey
CVFLWXCNPWFJEH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.57
TPSA
37.3
LogP / Solubility
WLOGP
3.36
MLOGP
2.96
XLogP3
3.4
Consensus LogP
3.24
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 5728-46-1
- Product Code: starshine_CAS5728-46-1
- Purity/Analytical method: >99.0%
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