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CAS 23499-01-6 4-Piperidinone, 1-(4-nitrophenyl)- molecular structure lightbox
CAS RN: 23499-01-6

4-Piperidinone, 1-(4-nitrophenyl)-

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260304 5g / 10g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS23499-01-6
  • Purity/Analytical Methods: >99.0%
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23499-01-6 / 1-(4-nitrophenyl)piperidin-4-one

Standard CAS: 23499-01-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23499-01-6
Multi CAS
No
Molecular Formula
C11H12N2O3
Molecular Weight
220.220000
Exact Mass
220.084792
SMILES
C1CN(CCC1=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O3/c14-11-5-7-12(8-6-11)9-1-3-10(4-2-9)13(15)16/h1-4H,5-8H2
InChIKey
CRGRJUULGQHKOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
59.55
TPSA
63.45

LogP / Solubility

WLOGP
1.76
MLOGP
1.55
XLogP3
1.3
Consensus LogP
1.54
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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