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CAS 1845694-31-6 1-(4-bromophenyl)pyridin-2-one molecular structure lightbox
CAS RN: 1845694-31-6

1-(4-bromophenyl)pyridin-2-one

  • Product code: SSC-085317
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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: 0.25g
  • 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 1845694-31-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1845694-31-6 / 1-(4-bromophenyl)pyridin-2-one

Standard CAS: 1845694-31-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1845694-31-6
Multi CAS
No
Molecular Formula
C11H8BrNO
Molecular Weight
250.090000
Exact Mass
248.978930
SMILES
C1=CC(=O)N(C=C1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C11H8BrNO/c12-9-4-6-10(7-5-9)13-8-2-1-3-11(13)14/h1-8H
InChIKey
XGVIXGUOBJCSMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
59.74
TPSA
22

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
2.6
Consensus LogP
2.5
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly 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)
-2.4

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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