CAS RN: 147045-24-7
2,2,6,6-Tetramethyl-4-(2-propynyloxy)piperidine 1-Oxyl Free Radical
Product Availability
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3 package records2 with current stock1 grade group
- Product code: ICTT3169
- Purity/Analytical Methods: >98.0%(GC)(T)
147045-24-7 / 2,2,6,6-Tetramethyl-4-(2-propynyloxy)piperidine 1-Oxyl Free Radical
Basic Information
CAS
147045-24-7
Multi CAS
No
Molecular Formula
C12H20NO2
Molecular Weight
210.290000
Exact Mass
210.149404
SMILES
CC1(CC(CC(N1[O])(C)C)OCC#C)C
InChI
InChI=1S/C12H20NO2/c1-6-7-15-10-8-11(2,3)13(14)12(4,5)9-10/h1,10H,7-9H2,2-5H3
InChIKey
POEBHISKBXRUBH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
58.49
TPSA
32.37
LogP / Solubility
WLOGP
2
MLOGP
1.76
XLogP3
1.5
Consensus LogP
1.75
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-2.58
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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- Purity/Analytical method: >99.0%
