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CAS 128464-85-7 3-BroMo-5-tert-butyl-4,5-dihydro-isoxazole molecular structure lightbox
CAS RN: 128464-85-7

3-BroMo-5-tert-butyl-4,5-dihydro-isoxazole

  • Product code: SSC-035738
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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 128464-85-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

128464-85-7 / 3-bromo-5-tert-butyl-4,5-dihydro-1,2-oxazole

Standard CAS: 128464-85-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128464-85-7
Multi CAS
No
Molecular Formula
C7H12BrNO
Molecular Weight
206.080000
Exact Mass
205.010230
SMILES
CC(C)(C)C1CC(=NO1)Br
InChI
InChI=1S/C7H12BrNO/c1-7(2,3)5-4-6(8)9-10-5/h5H,4H2,1-3H3
InChIKey
OVTHQBDSNGJXQT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.31
TPSA
21.59

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
2.7
Consensus LogP
2.49
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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