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CAS 54790-01-1 2-bromo-1-[4-[(1-methylethyl)thio]phenyl]propan-1-one molecular structure lightbox
CAS RN: 54790-01-1

2-bromo-1-[4-[(1-methylethyl)thio]phenyl]propan-1-one

  • Product code: SSC-162624
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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 54790-01-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

54790-01-1 / 2-bromo-1-(4-propan-2-ylsulfanylphenyl)propan-1-one

Standard CAS: 54790-01-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54790-01-1
Multi CAS
No
Molecular Formula
C12H15BROS
Molecular Weight
287.220000
Exact Mass
286.002700
InChI
InChI=1S/C12H15BrOS/c1-8(2)15-11-6-4-10(5-7-11)12(14)9(3)13/h4-9H,1-3H3
InChIKey
PHBMGVHJJJLLDG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
70.15
TPSA
17.07

LogP / Solubility

WLOGP
4.15
MLOGP
3.67
XLogP3
4.1
Consensus LogP
3.97
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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