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CAS 59105-50-9 (5-BroMopyridin-3-yl)(phenyl)Methanone molecular structure lightbox
CAS RN: 59105-50-9

(5-BroMopyridin-3-yl)(phenyl)Methanone

  • Product code: SSC-167513
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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 59105-50-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

59105-50-9 / (5-bromo-3-pyridinyl)-phenylmethanone

Standard CAS: 59105-50-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
59105-50-9
Multi CAS
No
Molecular Formula
BC12H8ORn
Molecular Weight
262.100000
Exact Mass
260.978930
InChI
InChI=1S/C12H8BrNO/c13-11-6-10(7-14-8-11)12(15)9-4-2-1-3-5-9/h1-8H
InChIKey
JBMAMZKKOFXEDT-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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