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CAS 304679-75-2 2-[2-(4-Bromophenyl)-2-oxoethyl]-1-methylpyridiniumiodide molecular structure lightbox
CAS RN: 304679-75-2

2-[2-(4-Bromophenyl)-2-oxoethyl]-1-methylpyridiniumiodide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250729 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS304679-75-2
  • Purity/Analytical Methods: >99.0%
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304679-75-2 / 1-(4-bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone iodide

Standard CAS: 304679-75-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
304679-75-2
Multi CAS
No
Molecular Formula
C14H13BRINO
Molecular Weight
418.070000
Exact Mass
416.922520
InChI
InChI=1S/C14H13BrNO.HI/c1-16-9-3-2-4-13(16)10-14(17)11-5-7-12(15)8-6-11;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKey
LERUHBBUGAOYOD-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
69.79
TPSA
20.95

LogP / Solubility

WLOGP
-0.3
MLOGP
-0.24
XLogP3
-0.3
Consensus LogP
-0.28
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately 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)
-5.48

Drug-likeness / Medicinal Chemistry

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

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