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CAS 2585-23-1 N-Methyl-4-Nitro-Benzamide molecular structure lightbox
CAS RN: 2585-23-1

N-Methyl-4-Nitro-Benzamide

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260516 25g Out of stock 15 business days Inquiry
  • Product code: SSC-122472
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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: 5g
  • Available purity: ＞97%
  • 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 2585-23-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

2585-23-1 / N-methyl-4-nitrobenzamide

Standard CAS: 2585-23-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2585-23-1
Multi CAS
No
Molecular Formula
C8H8N2O3
Molecular Weight
180.160000
Exact Mass
180.053492
SMILES
CNC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O3/c1-9-8(11)6-2-4-7(5-3-6)10(12)13/h2-5H,1H3,(H,9,11)
InChIKey
UZWAQQSVGQEZRY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.49
TPSA
72.24

LogP / Solubility

WLOGP
0.95
MLOGP
0.84
XLogP3
1.1
Consensus LogP
0.96
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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