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CAS 457051-53-5 4-(1H-benzo[d][1,2,3]triazol-1-yl)-1-methylpyridin-1-ium iodide molecular structure lightbox
CAS RN: 457051-53-5

4-(1H-benzo[d][1,2,3]triazol-1-yl)-1-methylpyridin-1-ium iodide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260301 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS457051-53-5
  • Purity/Analytical Methods: >99.0%
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457051-53-5 / 1-(1-methylpyridin-1-ium-4-yl)benzotriazole iodide

Standard CAS: 457051-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
457051-53-5
Multi CAS
No
Molecular Formula
C12H11In4
Molecular Weight
338.150000
Exact Mass
338.002840
InChI
InChI=1S/C12H11N4.HI/c1-15-8-6-10(7-9-15)16-12-5-3-2-4-11(12)13-14-16;/h2-9H,1H3;1H/q+1;/p-1
InChIKey
JVDCELQOTQKDFL-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
60.04
TPSA
34.59

LogP / Solubility

WLOGP
-1.75
MLOGP
-1.52
XLogP3
-1.75
Consensus LogP
-1.67
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.52
Class (SILICOS-IT)
Very 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)
-6.03

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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