CAS RN: 1226098-50-5
6-(3,5-Difluorophenyl)picolinic acid
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS1226098-50-5
- Purity/Analytical Methods: >99.0%
1226098-50-5 / 6-(3,5-difluorophenyl)pyridine-2-carboxylic acid
Basic Information
CAS
1226098-50-5
Multi CAS
No
Molecular Formula
C12H7F2NO2
Molecular Weight
235.190000
Exact Mass
235.044485
SMILES
C1=CC(=NC(=C1)C(=O)O)C2=CC(=CC(=C2)F)F
InChI
InChI=1S/C12H7F2NO2/c13-8-4-7(5-9(14)6-8)10-2-1-3-11(15-10)12(16)17/h1-6H,(H,16,17)
InChIKey
RPBRVJLENUJJBZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.55
TPSA
50.19
LogP / Solubility
WLOGP
2.73
MLOGP
2.4
XLogP3
2.6
Consensus LogP
2.57
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly 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)
-2.22
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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