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CAS 126832-82-4 1-Pyridin-4-ylmethylpiperidin-4-one molecular structure lightbox
CAS RN: 126832-82-4

1-Pyridin-4-ylmethylpiperidin-4-one

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250831 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS126832-82-4
  • Purity/Analytical Methods: >99.0%
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126832-82-4 / 1-(pyridin-4-ylmethyl)piperidin-4-one

Standard CAS: 126832-82-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
126832-82-4
Multi CAS
No
Molecular Formula
C11H14N2O
Molecular Weight
190.240000
Exact Mass
190.110613
SMILES
C1CN(CCC1=O)CC2=CC=NC=C2
InChI
InChI=1S/C11H14N2O/c14-11-3-7-13(8-4-11)9-10-1-5-12-6-2-10/h1-2,5-6H,3-4,7-9H2
InChIKey
HGXOGFPPULJEEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
53.76
TPSA
33.2

LogP / Solubility

WLOGP
1.25
MLOGP
1.1
XLogP3
0.1
Consensus LogP
0.82
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.17
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)
-3

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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