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CAS 25407-30-1 1-(4-NITROPHENYL)-2-PYRIDINIUM-1-YLETHAN-1-ONE BROMIDE molecular structure lightbox
CAS RN: 25407-30-1

1-(4-NITROPHENYL)-2-PYRIDINIUM-1-YLETHAN-1-ONE BROMIDE

  • Product code: SSC-121344
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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 25407-30-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

25407-30-1 / 1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanone bromide

Standard CAS: 25407-30-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25407-30-1
Multi CAS
No
Molecular Formula
C13H11BrN2O3
Molecular Weight
323.140000
Exact Mass
321.995300
SMILES
C1=CC=[N+](C=C1)CC(=O)C2=CC=C(C=C2)[N+](=O)[O-].[Br-]
InChI
InChI=1S/C13H11N2O3.BrH/c16-13(10-14-8-2-1-3-9-14)11-4-6-12(7-5-11)15(17)18;/h1-9H,10H2;1H/q+1;/p-1
InChIKey
LWISKYAUPKPTNZ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
64.06
TPSA
64.09

LogP / Solubility

WLOGP
-1.23
MLOGP
-1.07
XLogP3
-1.23
Consensus LogP
-1.18
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.22
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.57

Drug-likeness / Medicinal Chemistry

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

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