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CAS 694499-24-6 1-Methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-piperazine molecular structure lightbox
CAS RN: 694499-24-6

1-Methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-piperazine

Product Availability

Choose a grade to view its available package options.

6 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260222 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260623 10g In stock Shanghai Inquiry
Batchno.20260406 1g In stock Shanghai Inquiry
Batchno.20260328 250mg In stock Shanghai Inquiry
Batchno.20251201 25g Out of stock Inquiry
Batchno.20250502 5g In stock Shanghai Inquiry
  • Product code: SSC-179144
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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: 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 694499-24-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

694499-24-6 / 1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine

Standard CAS: 694499-24-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
694499-24-6
Multi CAS
No
Molecular Formula
C13H16F3N3O2
Molecular Weight
303.280000
Exact Mass
303.119461
SMILES
CN1CCN(CC1)CC2=C(C=C(C=C2)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C13H16F3N3O2/c1-17-4-6-18(7-5-17)9-10-2-3-11(19(20)21)8-12(10)13(14,15)16/h2-3,8H,4-7,9H2,1H3
InChIKey
LIHFIIDGPWSVCX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
70.87
TPSA
49.62

LogP / Solubility

WLOGP
2.36
MLOGP
2.09
XLogP3
2.3
Consensus LogP
2.25
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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