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CAS 136117-46-9 5-Acetyl-3-bromo-6-methyl-2(1H)-pyridinone molecular structure lightbox
CAS RN: 136117-46-9

5-Acetyl-3-bromo-6-methyl-2(1H)-pyridinone

  • Product code: SSC-044998
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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 136117-46-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

136117-46-9 / 5-acetyl-3-bromo-6-methyl-1H-pyridin-2-one

Standard CAS: 136117-46-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136117-46-9
Multi CAS
No
Molecular Formula
C8H8BrNO2
Molecular Weight
230.060000
Exact Mass
228.973840
SMILES
CC1=C(C=C(C(=O)N1)Br)C(=O)C
InChI
InChI=1S/C8H8BrNO2/c1-4-6(5(2)11)3-7(9)8(12)10-4/h3H,1-2H3,(H,10,12)
InChIKey
STCIUNWNDZWJRK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.5
TPSA
49.93

LogP / Solubility

WLOGP
1.65
MLOGP
1.45
XLogP3
0.9
Consensus LogP
1.33
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.95

Drug-likeness / Medicinal Chemistry

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

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