CAS RN: 1465-76-5
1-TERT-BUTYL-PIPERIDIN-4-ONE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1465-76-5
- Purity/Analytical Methods: >99.0%
1465-76-5 / 1-tert-butylpiperidin-4-one
Basic Information
CAS
1465-76-5
Multi CAS
No
Molecular Formula
C9H17NO
Molecular Weight
155.240000
Exact Mass
155.131014
SMILES
CC(C)(C)N1CCC(=O)CC1
InChI
InChI=1S/C9H17NO/c1-9(2,3)10-6-4-8(11)5-7-10/h4-7H2,1-3H3
InChIKey
NKPMJJGLSFUOPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.57
TPSA
20.31
LogP / Solubility
WLOGP
1.45
MLOGP
1.27
XLogP3
0.7
Consensus LogP
1.14
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
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)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501
