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CAS 1020966-78-2 4-BroMobenzofuran-3(2H)-one molecular structure lightbox
CAS RN: 1020966-78-2

4-BroMobenzofuran-3(2H)-one

  • Product code: SSC-003349
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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 1020966-78-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1020966-78-2 / 4-bromo-1-benzofuran-3-one

4-Bromobenzofuran-3(2H)-one | 4-Bromo-benzofuran-3-one | 4-bromo-1-benzofuran-3-one

Standard CAS: 1020966-78-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1020966-78-2
Multi CAS
No
Molecular Formula
C8H5BrO2
Molecular Weight
213.030000
Exact Mass
211.947290
SMILES
C1C(=O)C2=C(O1)C=CC=C2Br
InChI
InChI=1S/C8H5BrO2/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-3H,4H2
InChIKey
UIGIMSDONVLDBV-UHFFFAOYSA-N
Synonyms
4-Bromobenzofuran-3(2H)-one 4-Bromo-benzofuran-3-one 4-bromo-1-benzofuran-3-one 3(2H)-Benzofuranone, 4-bromo- MFCD09744091

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
Molar refractivity
43.97
TPSA
26.3

LogP / Solubility

WLOGP
2.02
MLOGP
1.78
XLogP3
2.2
Consensus LogP
2
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.58

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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