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CAS 182224-71-1 N4-BENZYL-2,6-DICHLOROISONICOTINAMIDE molecular structure lightbox
CAS RN: 182224-71-1

N4-BENZYL-2,6-DICHLOROISONICOTINAMIDE

  • Product code: SSC-083231
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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: ≥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 182224-71-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

182224-71-1 / N-benzyl-2,6-dichloropyridine-4-carboxamide

Standard CAS: 182224-71-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
182224-71-1
Multi CAS
No
Molecular Formula
C13H10Cl2N2O
Molecular Weight
281.130000
Exact Mass
280.017018
SMILES
C1=CC=C(C=C1)CNC(=O)C2=CC(=NC(=C2)Cl)Cl
InChI
InChI=1S/C13H10Cl2N2O/c14-11-6-10(7-12(15)17-11)13(18)16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,18)
InChIKey
FMICAMHYUFNJME-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.87
TPSA
41.99

LogP / Solubility

WLOGP
3.32
MLOGP
2.93
XLogP3
3.5
Consensus LogP
3.25
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

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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