CAS RN: 431942-49-3
2,3-Dichloro-4-methyl-5-(trifluoromethyl)pyridine
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS431942-49-3
- Purity/Analytical Methods: >99.0%
431942-49-3 / 2,3-dichloro-4-methyl-5-(trifluoromethyl)pyridine
Basic Information
CAS
431942-49-3
Multi CAS
No
Molecular Formula
C7H4CL2F3N
Molecular Weight
230.010000
Exact Mass
228.967289
InChI
InChI=1S/C7H4Cl2F3N/c1-3-4(7(10,11)12)2-13-6(9)5(3)8/h2H,1H3
InChIKey
KTDTWUMERLGAOH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
H-bond acceptors
1
Molar refractivity
44
TPSA
12.89
LogP / Solubility
WLOGP
3.72
MLOGP
3.27
XLogP3
3.7
Consensus LogP
3.56
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.49
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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