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CAS 105694-46-0 7-iodoisobenzofuran-1(3H)-one molecular structure lightbox
CAS RN: 105694-46-0

7-iodoisobenzofuran-1(3H)-one

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250619 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-007411
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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 105694-46-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

105694-46-0 / 7-iodo-3H-2-benzofuran-1-one

DTXSID00547581 | 7-Iodo-2-benzofuran-1(3H)-one | RefChem:310890

Standard CAS: 105694-46-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105694-46-0
Multi CAS
No
Molecular Formula
C8H5IO2
Molecular Weight
260.030000
Exact Mass
259.933430
SMILES
C1C2=C(C(=CC=C2)I)C(=O)O1
InChI
InChI=1S/C8H5IO2/c9-6-3-1-2-5-4-11-8(10)7(5)6/h1-3H,4H2
InChIKey
HCQIZIWFLKWDFR-UHFFFAOYSA-N
Synonyms
DTXSID00547581 7-Iodo-2-benzofuran-1(3H)-one RefChem:310890 DTXCID80498365 7-iodoisobenzofuran-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
48.28
TPSA
26.3

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
2
Consensus LogP
1.9
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.98
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)
-2.91

Drug-likeness / Medicinal Chemistry

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

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