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CAS 944268-58-0 1-(2-Bromo-3-methylphenyl)ethanone molecular structure lightbox
CAS RN: 944268-58-0

1-(2-Bromo-3-methylphenyl)ethanone

  • Product code: SSC-209213
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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 944268-58-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

944268-58-0 / 1-(2-bromo-3-methylphenyl)ethanone

Standard CAS: 944268-58-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
944268-58-0
Multi CAS
No
Molecular Formula
C9H9BRO
Molecular Weight
213.070000
Exact Mass
211.983680
InChI
InChI=1S/C9H9BrO/c1-6-4-3-5-8(7(2)11)9(6)10/h3-5H,1-2H3
InChIKey
KFBAJJMHDBXFIB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
48.88
TPSA
17.07

LogP / Solubility

WLOGP
2.96
MLOGP
2.61
XLogP3
2.7
Consensus LogP
2.76
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly 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)
-1.92

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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