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CAS 173186-91-9 1-BENZYL-3,3-DIMETHYL-PIPERIDIN-4-ONE molecular structure lightbox
CAS RN: 173186-91-9

1-BENZYL-3,3-DIMETHYL-PIPERIDIN-4-ONE

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  • Product code: starshine_CAS173186-91-9
  • Purity/Analytical Methods: >99.0%
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173186-91-9 / 1-benzyl-3,3-dimethylpiperidin-4-one

Standard CAS: 173186-91-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
173186-91-9
Multi CAS
No
Molecular Formula
C14H19NO
Molecular Weight
217.310000
Exact Mass
217.146664
SMILES
CC1(CN(CCC1=O)CC2=CC=CC=C2)C
InChI
InChI=1S/C14H19NO/c1-14(2)11-15(9-8-13(14)16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKey
YKQMBPQMCWGNDY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
65.12
TPSA
20.31

LogP / Solubility

WLOGP
2.49
MLOGP
2.19
XLogP3
2.1
Consensus LogP
2.26
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly 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)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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