CAS RN: 1261929-04-7
4-(3-Chlorophenyl)-2-fluorobenzoic 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.20260603 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1261929-04-7
- Purity/Analytical Methods: >99.0%
1261929-04-7 / 4-(3-chlorophenyl)-2-fluorobenzoic acid
Basic Information
CAS
1261929-04-7
Multi CAS
No
Molecular Formula
C13H8ClFO2
Molecular Weight
250.650000
Exact Mass
250.019685
SMILES
C1=CC(=CC(=C1)Cl)C2=CC(=C(C=C2)C(=O)O)F
InChI
InChI=1S/C13H8ClFO2/c14-10-3-1-2-8(6-10)9-4-5-11(13(16)17)12(15)7-9/h1-7H,(H,16,17)
InChIKey
MNRXPTXPQMHPAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.81
TPSA
37.3
LogP / Solubility
WLOGP
3.84
MLOGP
3.39
XLogP3
3.8
Consensus LogP
3.68
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
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)
-1.52
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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