CAS RN: 82671-03-2
ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS82671-03-2
- Purity/Analytical Methods: >99.0%
82671-03-2 / ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate
Basic Information
CAS
82671-03-2
Multi CAS
No
Molecular Formula
C8H6CL2FNO2
Molecular Weight
238.040000
Exact Mass
236.975962
InChI
InChI=1S/C8H6Cl2FNO2/c1-2-14-8(13)4-3-5(11)7(10)12-6(4)9/h3H,2H2,1H3
InChIKey
FPPLCOWQBGOFDU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
50.17
TPSA
39.19
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
3.1
Consensus LogP
2.73
Log S (ESOL)
-3.2
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
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 82695-93-0
- Product Code: starshine_CAS82695-93-0
- Purity/Analytical method: >99.0%
