CAS RN: 1181266-74-9
4-(4-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.20260417 | 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1181266-74-9
- Purity/Analytical Methods: >99.0%
1181266-74-9 / 4-[(4-fluorophenyl)methyl]benzoic acid
4-(4-Fluoro-benzyl)-benzoic acid | 4-(4-Fluorobenzyl)benzoic acid | 4-[(4-fluorophenyl)methyl]benzoic acid
Basic Information
CAS
1181266-74-9
Multi CAS
No
Molecular Formula
C14H11FO2
Molecular Weight
230.230000
Exact Mass
230.074308
SMILES
C1=CC(=CC=C1CC2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C14H11FO2/c15-13-7-3-11(4-8-13)9-10-1-5-12(6-2-10)14(16)17/h1-8H,9H2,(H,16,17)
InChIKey
UEFFUEDUQCZWMV-UHFFFAOYSA-N
Synonyms
4-(4-Fluoro-benzyl)-benzoic acid
4-(4-Fluorobenzyl)benzoic acid
4-[(4-fluorophenyl)methyl]benzoic acid
MFCD11890983
4-(4-Fluoro-benzyl)benzoic Acid
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
4.1
Consensus LogP
3.32
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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