CAS RN: 1783941-90-1
2-(5-Chloropyridin-2-yl)-2,2-difluoroacetic 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.20260108 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1783941-90-1
- Purity/Analytical Methods: >99.0%
1783941-90-1 / 2-(5-chloro-2-pyridinyl)-2,2-difluoroacetic acid
Basic Information
CAS
1783941-90-1
Multi CAS
No
Molecular Formula
C7H4ClF2NO2
Molecular Weight
207.560000
Exact Mass
206.989862
SMILES
C1=CC(=NC=C1Cl)C(C(=O)O)(F)F
InChI
InChI=1S/C7H4ClF2NO2/c8-4-1-2-5(11-3-4)7(9,10)6(12)13/h1-3H,(H,12,13)
InChIKey
YVEGFRTYIGNFJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.78
TPSA
50.19
LogP / Solubility
WLOGP
1.91
MLOGP
1.68
XLogP3
1.7
Consensus LogP
1.76
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63
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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