CAS RN: 203524-64-5
2,4,6,6-Tetramethyl-3(6H)-pyridine
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS203524-64-5
- Purity/Analytical Methods: >99.0%
203524-64-5 / 2,4,6,6-tetramethylpyridin-3-one
Basic Information
CAS
203524-64-5
Multi CAS
No
Molecular Formula
C9H13NO
Molecular Weight
151.210000
Exact Mass
151.099714
SMILES
CC1=CC(N=C(C1=O)C)(C)C
InChI
InChI=1S/C9H13NO/c1-6-5-9(3,4)10-7(2)8(6)11/h5H,1-4H3
InChIKey
TWOMTDIVYXTJET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.56
H-bond acceptors
2
Molar refractivity
45.95
TPSA
29.43
LogP / Solubility
WLOGP
1.75
MLOGP
1.54
XLogP3
0.7
Consensus LogP
1.33
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.1
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)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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