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CAS 3919-76-4 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid molecular structure lightbox
CAS RN: 3919-76-4

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

  • Product code: SSC-146827
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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 3919-76-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

3919-76-4 / 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

Standard CAS: 3919-76-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3919-76-4
Multi CAS
Yes
Molecular Formula
C11H7CL2NO3
Molecular Weight
272.080000
Exact Mass
270.980299
InChI
InChI=1S/C11H7Cl2NO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)
InChIKey
WQXUUMUOERZZAE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.66
TPSA
63.33

LogP / Solubility

WLOGP
3.66
MLOGP
3.23
XLogP3
3.2
Consensus LogP
3.36
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly 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)
-1.78

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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