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CAS 115287-37-1 N-Methyl-4-nitro-N-[2-(4-nitrophenoxy)ethyl]phenylethylamine molecular structure lightbox
CAS RN: 115287-37-1

N-Methyl-4-nitro-N-[2-(4-nitrophenoxy)ethyl]phenylethylamine

Product Availability

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3 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250401 1g In stock Inquiry
Batchno.20251229 250mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260503 250mg / 1g / 5g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: SSC-015031
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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 115287-37-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

115287-37-1 / N-methyl-N-[2-(4-nitrophenoxy)ethyl]-2-(4-nitrophenyl)ethanamine

N-methyl-2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethanamine | n-methyl-2-(4-nitrophenoxy)-n-(2-(4-nitrophenyl)ethyl)ethanamine | RefChem:830372

Standard CAS: 115287-37-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115287-37-1
Multi CAS
No
Molecular Formula
C17H19N3O5
Molecular Weight
345.300000
Exact Mass
345.132471
SMILES
CN(CCC1=CC=C(C=C1)[N+](=O)[O-])CCOC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H19N3O5/c1-18(11-10-14-2-4-15(5-3-14)19(21)22)12-13-25-17-8-6-16(7-9-17)20(23)24/h2-9H,10-13H2,1H3
InChIKey
BDCVRCLAXLOSLH-UHFFFAOYSA-N
Synonyms
N-methyl-2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethanamine n-methyl-2-(4-nitrophenoxy)-n-(2-(4-nitrophenyl)ethyl)ethanamine RefChem:830372 601-352-3 N-Methyl-N-(2-(4-nitrophenoxy)ethyl)-2-(4-nitrophenyl)ethanamine

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
9
H-bond acceptors
6
Molar refractivity
92.89
TPSA
98.75

LogP / Solubility

WLOGP
3.06
MLOGP
2.71
XLogP3
3.5
Consensus LogP
3.09
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (96.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501

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