CAS RN: 21643-38-9
4-Hexylbenzoic 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.20250225 | 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: ICTH0829
- Purity/Analytical Methods: >98.0%(GC)(T)
21643-38-9 / 4-hexylbenzoic acid
Basic Information
CAS
21643-38-9
Multi CAS
No
Molecular Formula
C13H18O2
Molecular Weight
206.280000
Exact Mass
206.130680
SMILES
CCCCCCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C13H18O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3,(H,14,15)
InChIKey
CPEPWESLFZVUEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.25
TPSA
37.3
LogP / Solubility
WLOGP
3.51
MLOGP
3.09
XLogP3
5.1
Consensus LogP
3.9
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
