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CAS 267-54-9 [1,3]Dioxolo[4,5-f]-2,1-benzisoxazole(8CI,9CI) molecular structure lightbox
CAS RN: 267-54-9

[1,3]Dioxolo[4,5-f]-2,1-benzisoxazole(8CI,9CI)

  • Product code: SSC-124819
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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 267-54-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

267-54-9 / [1,3]dioxolo[4,5-f][2,1]benzoxazole

Standard CAS: 267-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
267-54-9
Multi CAS
No
Molecular Formula
C8H5NO3
Molecular Weight
163.130000
Exact Mass
163.026943
SMILES
C1OC2=CC3=CON=C3C=C2O1
InChI
InChI=1S/C8H5NO3/c1-5-3-12-9-6(5)2-8-7(1)10-4-11-8/h1-3H,4H2
InChIKey
ICNZKFQVWBRVED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
4
Molar refractivity
40.13
TPSA
44.49

LogP / Solubility

WLOGP
1.56
MLOGP
1.37
XLogP3
1.5
Consensus LogP
1.48
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

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

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