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CAS 1199783-16-8 4-Iodo-3-Benzofuranone molecular structure lightbox
CAS RN: 1199783-16-8

4-Iodo-3-Benzofuranone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250919 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1199783-16-8
  • Purity/Analytical Methods: >99.0%
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1199783-16-8 / 4-iodo-1-benzofuran-3-one

4-Iodobenzofuran-3(2H)-one | 4-iodo-3-benzofuranone | 4-iodo-1-benzofuran-3-one

Standard CAS: 1199783-16-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1199783-16-8
Multi CAS
Yes
Molecular Formula
C8H5IO2
Molecular Weight
260.030000
Exact Mass
259.933430
SMILES
C1C(=O)C2=C(O1)C=CC=C2I
InChI
InChI=1S/C8H5IO2/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-3H,4H2
InChIKey
ZPUOARWKTQCIHP-UHFFFAOYSA-N
Synonyms
4-Iodobenzofuran-3(2H)-one 4-iodo-3-benzofuranone 4-iodo-1-benzofuran-3-one 3(2H)-Benzofuranone, 4-iodo- MFCD09744092

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
Molar refractivity
48.98
TPSA
26.3

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
2.1
Consensus LogP
1.87
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.9
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)
-2.98

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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