CAS RN: 1261965-53-0
4-(3-Chloro-4-methylphenyl)-3-fluorobenzoic 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.20251025 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1261965-53-0
- Purity/Analytical Methods: >99.0%
1261965-53-0 / 4-(3-chloro-4-methylphenyl)-3-fluorobenzoic acid
Basic Information
CAS
1261965-53-0
Multi CAS
No
Molecular Formula
C14H10ClFO2
Molecular Weight
264.680000
Exact Mass
264.035335
SMILES
CC1=C(C=C(C=C1)C2=C(C=C(C=C2)C(=O)O)F)Cl
InChI
InChI=1S/C14H10ClFO2/c1-8-2-3-9(6-12(8)15)11-5-4-10(14(17)18)7-13(11)16/h2-7H,1H3,(H,17,18)
InChIKey
PKOQXPQAPCFGNR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
68.54
TPSA
37.3
LogP / Solubility
WLOGP
4.15
MLOGP
3.66
XLogP3
4.2
Consensus LogP
4
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.39
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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