CAS RN: 874880-82-7
5-(trifluoromethyl)-N2,N2-dimethylpyridine-2,3-diamine
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS874880-82-7
- Purity/Analytical Methods: >99.0%
874880-82-7 / 2-N,2-N-dimethyl-5-(trifluoromethyl)pyridine-2,3-diamine
Basic Information
CAS
874880-82-7
Multi CAS
No
Molecular Formula
C8F3H10N3
Molecular Weight
205.180000
Exact Mass
205.082682
InChI
InChI=1S/C8H10F3N3/c1-14(2)7-6(12)3-5(4-13-7)8(9,10)11/h3-4H,12H2,1-2H3
InChIKey
RISXUTSJITYHAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.98
TPSA
42.15
LogP / Solubility
WLOGP
1.75
MLOGP
1.54
XLogP3
1.5
Consensus LogP
1.6
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-2.73
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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