CAS RN: 1829-26-1
1-Acetoxy-1,2-benziodoxol-3-(1H)-one
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250116 | 100mg / 250mg / 1g / 5g / 10g / 25g | Confirm by inquiry | Shanghai, Shandong, Chongqing | Inquiry |
- Product code: SSC-084641
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: 10g, 1g, 5g, 25g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1829-26-1 / (3-oxo-1lambda3,2-benziodoxol-1-yl) acetate
Basic Information
CAS
1829-26-1
Multi CAS
No
Molecular Formula
C9H7IO4
Molecular Weight
306.050000
Exact Mass
305.938910
SMILES
CC(=O)OI1C2=CC=CC=C2C(=O)O1
InChI
InChI=1S/C9H7IO4/c1-6(11)13-10-8-5-3-2-4-7(8)9(12)14-10/h2-5H,1H3
InChIKey
XPGGCSZYAKTCKR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
56.34
TPSA
52.6
LogP / Solubility
WLOGP
1.93
MLOGP
1.71
XLogP3
2.5
Consensus LogP
2.05
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly 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)
-3.22
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
Safety & Transport
Pictogram(s)
Oxidizer
Irritant
Signal
Warning
GHS Hazard Statements
H272 (100%): May intensify fire; oxidizer [Danger Oxidizing liquids; Oxidizing solids]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P220, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501
