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CAS 658076-48-3 2-Propanone, 1-bromo-3-cyclopropyl- molecular structure lightbox
CAS RN: 658076-48-3

2-Propanone, 1-bromo-3-cyclopropyl-

  • Product code: SSC-175454
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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 658076-48-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

658076-48-3 / 1-bromo-3-cyclopropylpropan-2-one

Standard CAS: 658076-48-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
658076-48-3
Multi CAS
No
Molecular Formula
C6H9BRO
Molecular Weight
177.040000
Exact Mass
175.983680
InChI
InChI=1S/C6H9BrO/c7-4-6(8)3-5-1-2-5/h5H,1-4H2
InChIKey
HZBAJDUXDQLYQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
36.14
TPSA
17.07

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
1.8
Consensus LogP
1.7
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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