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CAS 668971-60-6 5-(2-BROMOPHENYL)-3-ISOXAZOLECARBOXYLIC ACID molecular structure lightbox
CAS RN: 668971-60-6

5-(2-BROMOPHENYL)-3-ISOXAZOLECARBOXYLIC ACID

  • Product code: SSC-176540
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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 668971-60-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

668971-60-6 / 5-(2-bromophenyl)-1,2-oxazole-3-carboxylic acid

Standard CAS: 668971-60-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
668971-60-6
Multi CAS
No
Molecular Formula
BC10H6O3Rn
Molecular Weight
268.060000
Exact Mass
266.953110
InChI
InChI=1S/C10H6BrNO3/c11-7-4-2-1-3-6(7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
InChIKey
STNYQQXPSDJBQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.6
TPSA
63.33

LogP / Solubility

WLOGP
2.8
MLOGP
2.47
XLogP3
2.6
Consensus LogP
2.62
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-2.37

Drug-likeness / Medicinal Chemistry

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

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