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CAS 23489-36-3 1-(1-BENZOFURAN-2-YL)-2-BROMOETHAN-1-ONE molecular structure lightbox
CAS RN: 23489-36-3

1-(1-BENZOFURAN-2-YL)-2-BROMOETHAN-1-ONE

  • Product code: SSC-113351
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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: 5g
  • Available purity: ≥97%
  • 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 23489-36-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shenzhen Inquiry

23489-36-3 / 1-(1-benzofuran-2-yl)-2-bromoethanone

Standard CAS: 23489-36-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23489-36-3
Multi CAS
No
Molecular Formula
C10H7BrO2
Molecular Weight
239.060000
Exact Mass
237.962940
SMILES
C1=CC=C2C(=C1)C=C(O2)C(=O)CBr
InChI
InChI=1S/C10H7BrO2/c11-6-8(12)10-5-7-3-1-2-4-9(7)13-10/h1-5H,6H2
InChIKey
NVRNCBWTEDOAQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.34
TPSA
30.21

LogP / Solubility

WLOGP
3.01
MLOGP
2.65
XLogP3
3.1
Consensus LogP
2.92
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-2.04

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
1.5

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