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CAS 431996-53-1 (3-Chloro-4-methylphenyl)[4-(4-nitrophenyl)-1-piperazinyl]-methanone molecular structure lightbox
CAS RN: 431996-53-1

(3-Chloro-4-methylphenyl)[4-(4-nitrophenyl)-1-piperazinyl]-methanone

Product Availability

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260627 100mg In stock Inquiry
Batchno.20260611 25mg In stock Inquiry
Batchno.20260627 500mg In stock Inquiry
Batchno.20250627 5mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250311 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-151501
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 431996-53-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

431996-53-1 / (3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

Standard CAS: 431996-53-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
431996-53-1
Multi CAS
No
Molecular Formula
C18H18CLN3O3
Molecular Weight
359.800000
Exact Mass
359.103669
InChI
InChI=1S/C18H18ClN3O3/c1-13-2-3-14(12-17(13)19)18(23)21-10-8-20(9-11-21)15-4-6-16(7-5-15)22(24)25/h2-7,12H,8-11H2,1H3
InChIKey
PNECWWUOUHGWQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
97.4
TPSA
66.69

LogP / Solubility

WLOGP
3.52
MLOGP
3.12
XLogP3
3.8
Consensus LogP
3.48
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.42

Drug-likeness / Medicinal Chemistry

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

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