![CAS 1261964-19-5 3-Chloro-3′-fluoro-[1,1′-biphenyl]-4,4′-dicarboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1261964-19-5.gif)
CAS RN: 1261964-19-5
3-Chloro-3′-fluoro-[1,1′-biphenyl]-4,4′-dicarboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250921 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1261964-19-5
- Purity/Analytical Methods: >99.0%
1261964-19-5 / 4-(4-carboxy-3-chlorophenyl)-2-fluorobenzoic acid
Basic Information
CAS
1261964-19-5
Multi CAS
No
Molecular Formula
C14H8ClFO4
Molecular Weight
294.660000
Exact Mass
294.009515
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)C(=O)O)Cl)F)C(=O)O
InChI
InChI=1S/C14H8ClFO4/c15-11-5-7(1-3-9(11)13(17)18)8-2-4-10(14(19)20)12(16)6-8/h1-6H,(H,17,18)(H,19,20)
InChIKey
MFEASKHAYHUMIN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
70.76
TPSA
74.6
LogP / Solubility
WLOGP
3.54
MLOGP
3.13
XLogP3
3.3
Consensus LogP
3.32
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
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)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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