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CAS 1226045-94-8 7-Bromo-5-fluoro-1,3-benzoxazole molecular structure lightbox
CAS RN: 1226045-94-8

7-Bromo-5-fluoro-1,3-benzoxazole

  • Product code: SSC-025629
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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 1226045-94-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1226045-94-8 / 7-bromo-5-fluoro-1,3-benzoxazole

Standard CAS: 1226045-94-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1226045-94-8
Multi CAS
No
Molecular Formula
C7H3BrFNO
Molecular Weight
216.010000
Exact Mass
214.938200
SMILES
C1=C(C=C(C2=C1N=CO2)Br)F
InChI
InChI=1S/C7H3BrFNO/c8-5-1-4(9)2-6-7(5)11-3-10-6/h1-3H
InChIKey
GEUJNCMHFBLMJS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
2
Molar refractivity
41.67
TPSA
26.03

LogP / Solubility

WLOGP
2.73
MLOGP
2.4
XLogP3
2.6
Consensus LogP
2.58
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly 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)
-2.1

Drug-likeness / Medicinal Chemistry

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

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