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CAS 18453-32-2 (4-bromophenyl)-2-pyridyl ketone molecular structure lightbox
CAS RN: 18453-32-2

(4-bromophenyl)-2-pyridyl ketone

  • Product code: SSC-085310
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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: ＞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 18453-32-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

18453-32-2 / (4-bromophenyl)-pyridin-2-ylmethanone

Standard CAS: 18453-32-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18453-32-2
Multi CAS
No
Molecular Formula
C12H8BrNO
Molecular Weight
262.100000
Exact Mass
260.978930
SMILES
C1=CC=NC(=C1)C(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C12H8BrNO/c13-10-6-4-9(5-7-10)12(15)11-3-1-2-8-14-11/h1-8H
InChIKey
CQIMFAYIBRLNCH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
61.81
TPSA
29.96

LogP / Solubility

WLOGP
3.08
MLOGP
2.71
XLogP3
2.6
Consensus LogP
2.8
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

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

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