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CAS 105694-44-8 7-Bromoisobenzofuran-1(3H)-one molecular structure lightbox
CAS RN: 105694-44-8

7-Bromoisobenzofuran-1(3H)-one

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260507 100mg / 250mg / 500mg / 1g / 5g / 10g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-007410
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 105694-44-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Shanghai Inquiry
0.25g ≥95% 2 In Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry

105694-44-8 / 7-bromo-3H-2-benzofuran-1-one

DTXSID40547580 | 7-Bromo-2-benzofuran-1(3H)-one | RefChem:310383

Standard CAS: 105694-44-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105694-44-8
Multi CAS
No
Molecular Formula
C8H5BrO2
Molecular Weight
213.030000
Exact Mass
211.947290
SMILES
C1C2=C(C(=CC=C2)Br)C(=O)O1
InChI
InChI=1S/C8H5BrO2/c9-6-3-1-2-5-4-11-8(10)7(5)6/h1-3H,4H2
InChIKey
BSKYWJYGAQMPLU-UHFFFAOYSA-N
Synonyms
DTXSID40547580 7-Bromo-2-benzofuran-1(3H)-one RefChem:310383 DTXCID20498364 7-bromoisobenzofuran-1(3H)-one

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
Molar refractivity
43.26
TPSA
26.3

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
2
Consensus LogP
2
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.51

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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