CAS RN: 177734-83-7
3′,5′-DIFLUORO-BIPHENYL-3-CARBOXYLIC 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.20260413 | 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS177734-83-7
- Purity/Analytical Methods: >99.0%
177734-83-7 / 3-(3,5-difluorophenyl)benzoic acid
Basic Information
CAS
177734-83-7
Multi CAS
No
Molecular Formula
C13H8F2O2
Molecular Weight
234.200000
Exact Mass
234.049236
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC(=C2)F)F
InChI
InChI=1S/C13H8F2O2/c14-11-5-10(6-12(15)7-11)8-2-1-3-9(4-8)13(16)17/h1-7H,(H,16,17)
InChIKey
DVVDXEXZIAKVDO-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
58.75
TPSA
37.3
LogP / Solubility
WLOGP
3.33
MLOGP
2.93
XLogP3
3.8
Consensus LogP
3.35
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
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)
-1.78
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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