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CAS 145888-79-5 (3E,5E)-3,5-Bis(3,4-Dichlorobenzylidene)Piperidin-4-One molecular structure lightbox
CAS RN: 145888-79-5

(3E,5E)-3,5-Bis(3,4-Dichlorobenzylidene)Piperidin-4-One

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250208 100mg In stock Shanghai Inquiry
Batchno.20251009 1g Out of stock Inquiry
Batchno.20250212 250mg In stock Shanghai Inquiry
Batchno.20250924 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS145888-79-5
  • Purity/Analytical Methods: >99.0%
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145888-79-5 / (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one

Standard CAS: 145888-79-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145888-79-5
Multi CAS
No
Molecular Formula
C19H13Cl4NO
Molecular Weight
413.100000
Exact Mass
412.972175
SMILES
C\1NC/C(=C\C2=CC(=C(C=C2)Cl)Cl)/C(=O)/C1=C/C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H13Cl4NO/c20-15-3-1-11(7-17(15)22)5-13-9-24-10-14(19(13)25)6-12-2-4-16(21)18(23)8-12/h1-8,24H,9-10H2/b13-5+,14-6+
InChIKey
GJPXGFGIFQWUOC-ACFHMISVSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
106.75
TPSA
29.1

LogP / Solubility

WLOGP
5.94
MLOGP
5.25
XLogP3
5.7
Consensus LogP
5.63
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-7.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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