CAS RN: 193480-28-3
1-BOC-2-BENZYL-PIPERIDIN-4-ONE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS193480-28-3
- Purity/Analytical Methods: >99.0%
193480-28-3 / tert-butyl 2-benzyl-4-oxopiperidine-1-carboxylate
Basic Information
CAS
193480-28-3
Multi CAS
No
Molecular Formula
C17H23NO3
Molecular Weight
289.400000
Exact Mass
289.167794
SMILES
CC(C)(C)OC(=O)N1CCC(=O)CC1CC2=CC=CC=C2
InChI
InChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-10-9-15(19)12-14(18)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKey
LQBXEVOJCOQNTJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
81.12
TPSA
46.61
LogP / Solubility
WLOGP
3.2
MLOGP
2.82
XLogP3
2.6
Consensus LogP
2.87
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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