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CAS 426832-99-7 1-HYDROXY-1,3-DIOXO-1,3-DIHYDRO-1L5-BENZO[D][1,2]IODOXOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 426832-99-7

1-HYDROXY-1,3-DIOXO-1,3-DIHYDRO-1L5-BENZO[D][1,2]IODOXOLE-4-CARBOXYLIC ACID

  • Product code: SSC-150969
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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 426832-99-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

426832-99-7 / 1-hydroxy-1,3-dioxo-1lambda5,2-benziodoxole-4-carboxylic acid

Standard CAS: 426832-99-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
426832-99-7
Multi CAS
No
Molecular Formula
C8H5IO6
Molecular Weight
324.030000
Exact Mass
323.913090
InChI
InChI=1S/C8H5IO6/c10-7(11)4-2-1-3-5-6(4)8(12)15-9(5,13)14/h1-3H,(H,10,11)(H,13,14)
InChIKey
YGABLFBBILUMGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.44
TPSA
100.9

LogP / Solubility

WLOGP
0.93
MLOGP
0.84
XLogP3
0.9
Consensus LogP
0.89
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.03

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
2

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