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CAS 17828-53-4 HQDA molecular structure lightbox
CAS RN: 17828-53-4

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  • Product code: SSC-078754
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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 17828-53-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

17828-53-4 / 5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione

Standard CAS: 17828-53-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17828-53-4
Multi CAS
No
Molecular Formula
C22H10O8
Molecular Weight
402.300000
Exact Mass
402.037567
SMILES
C1=CC(=CC=C1OC2=CC3=C(C=C2)C(=O)OC3=O)OC4=CC5=C(C=C4)C(=O)OC5=O
InChI
InChI=1S/C22H10O8/c23-19-15-7-5-13(9-17(15)21(25)29-19)27-11-1-2-12(4-3-11)28-14-6-8-16-18(10-14)22(26)30-20(16)24/h1-10H
InChIKey
BBTGUNMUUYNPLH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
98.97
TPSA
105.2

LogP / Solubility

WLOGP
3.89
MLOGP
3.45
XLogP3
3.7
Consensus LogP
3.68
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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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