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CAS 774605-58-2 3-(2,6-Dichlorophenyl)-5-isopropylisoxazole-4-carboxylic acid molecular structure lightbox
CAS RN: 774605-58-2

3-(2,6-Dichlorophenyl)-5-isopropylisoxazole-4-carboxylic acid

  • Product code: SSC-187025
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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 774605-58-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

774605-58-2 / 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylic acid

Standard CAS: 774605-58-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
774605-58-2
Multi CAS
No
Molecular Formula
C13H11CL2NO3
Molecular Weight
300.130000
Exact Mass
299.011599
InChI
InChI=1S/C13H11Cl2NO3/c1-6(2)12-10(13(17)18)11(16-19-12)9-7(14)4-3-5-8(9)15/h3-6H,1-2H3,(H,17,18)
InChIKey
CJHBOPAQVKEDHQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.01
TPSA
63.33

LogP / Solubility

WLOGP
4.47
MLOGP
3.95
XLogP3
4
Consensus LogP
4.14
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-1.38

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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