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CAS 1580548-81-7 1-Acetoxy-5-bromo-1,2-benziodoxol-3(1H)-one molecular structure lightbox
CAS RN: 1580548-81-7

1-Acetoxy-5-bromo-1,2-benziodoxol-3(1H)-one

  • Product code: SSC-066669
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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: ＞97%
  • 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 1580548-81-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1580548-81-7 / (5-bromo-3-oxo-1lambda3,2-benziodoxol-1-yl) acetate

Standard CAS: 1580548-81-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1580548-81-7
Multi CAS
No
Molecular Formula
C9H6BrIO4
Molecular Weight
384.950000
Exact Mass
383.849420
SMILES
CC(=O)OI1C2=C(C=C(C=C2)Br)C(=O)O1
InChI
InChI=1S/C9H6BrIO4/c1-5(12)14-11-8-3-2-6(10)4-7(8)9(13)15-11/h2-4H,1H3
InChIKey
QPZPQFBDNWCSGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
64.04
TPSA
52.6

LogP / Solubility

WLOGP
2.69
MLOGP
2.39
XLogP3
3.2
Consensus LogP
2.76
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.16

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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