CAS RN: 886569-96-6
3-(3-Fluoro-Benzyl)-Benzoic Acid
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.20250509 | 100mg / 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS886569-96-6
- Purity/Analytical Methods: >99.0%
886569-96-6 / 3-[(3-fluorophenyl)methyl]benzoic acid
Basic Information
CAS
886569-96-6
Multi CAS
No
Molecular Formula
C14FH11O2
Molecular Weight
230.230000
Exact Mass
230.074308
InChI
InChI=1S/C14H11FO2/c15-13-6-2-4-11(9-13)7-10-3-1-5-12(8-10)14(16)17/h1-6,8-9H,7H2,(H,16,17)
InChIKey
RPTTVZIXRSLVJG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
62.61
TPSA
37.3
LogP / Solubility
WLOGP
3.11
MLOGP
2.74
XLogP3
3.5
Consensus LogP
3.12
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
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)
-1.91
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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