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CAS 942271-61-6 tert-butyl 4-(4-methylpiperazin-1-yl)-2-nitrobenzoate molecular structure lightbox
CAS RN: 942271-61-6

tert-butyl 4-(4-methylpiperazin-1-yl)-2-nitrobenzoate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250812 100mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-208855
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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 942271-61-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

942271-61-6 / tert-butyl 4-(4-methylpiperazin-1-yl)-2-nitrobenzoate

Standard CAS: 942271-61-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
942271-61-6
Multi CAS
No
Molecular Formula
C16H23N3O4
Molecular Weight
321.370000
Exact Mass
321.168856
InChI
InChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)13-6-5-12(11-14(13)19(21)22)18-9-7-17(4)8-10-18/h5-6,11H,7-10H2,1-4H3
InChIKey
PNTUIHOIJCQTSU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
87.97
TPSA
75.92

LogP / Solubility

WLOGP
2.3
MLOGP
2.04
XLogP3
2.5
Consensus LogP
2.28
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly 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)
-3.05

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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