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CAS 946427-86-7 4-(bromomethyl)-5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazole molecular structure lightbox
CAS RN: 946427-86-7

4-(bromomethyl)-5-cyclopropyl-3-(2-(trifluoromethoxy)phenyl)isoxazole

  • Product code: SSC-209768
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 946427-86-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 2 In Stock Beijing Inquiry
0.1g ≥95% 1 In Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

946427-86-7 / 4-(bromomethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole

Standard CAS: 946427-86-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
946427-86-7
Multi CAS
Yes
Molecular Formula
BC14H11NO2Rf3
Molecular Weight
362.140000
Exact Mass
360.992530
InChI
InChI=1S/C14H11BrF3NO2/c15-7-10-12(19-21-13(10)8-5-6-8)9-3-1-2-4-11(9)20-14(16,17)18/h1-4,8H,5-7H2
InChIKey
DEZDVAAAZZONAM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
73.23
TPSA
35.26

LogP / Solubility

WLOGP
5.01
MLOGP
4.43
XLogP3
4.3
Consensus LogP
4.58
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.65
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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