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CAS 84434-05-9 [(9-oxo-9H-thioxanthen-2-yl)oxy]acetic acid molecular structure lightbox
CAS RN: 84434-05-9

[(9-oxo-9H-thioxanthen-2-yl)oxy]acetic acid

  • Product code: SSC-191923
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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 84434-05-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

84434-05-9 / 2-(9-oxothioxanthen-2-yl)oxyacetic acid

Standard CAS: 84434-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
84434-05-9
Multi CAS
No
Molecular Formula
C15H10O4S
Molecular Weight
286.300000
Exact Mass
286.029980
InChI
InChI=1S/C15H10O4S/c16-14(17)8-19-9-5-6-13-11(7-9)15(18)10-3-1-2-4-12(10)20-13/h1-7H,8H2,(H,16,17)
InChIKey
LJUKODJASZSKFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
14
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
78.73
TPSA
63.6

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
3.6
Consensus LogP
3.01
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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