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CAS 255876-52-9 5-(2,4-Dichlorophenyl)-1,3-oxazole-4-carboxylic acid molecular structure lightbox
CAS RN: 255876-52-9

5-(2,4-Dichlorophenyl)-1,3-oxazole-4-carboxylic acid

  • Product code: SSC-121699
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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 255876-52-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

255876-52-9 / 5-(2,4-dichlorophenyl)-1,3-oxazole-4-carboxylic acid

Standard CAS: 255876-52-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
255876-52-9
Multi CAS
No
Molecular Formula
C10H5Cl2NO3
Molecular Weight
258.050000
Exact Mass
256.964648
SMILES
C1=CC(=C(C=C1Cl)Cl)C2=C(N=CO2)C(=O)O
InChI
InChI=1S/C10H5Cl2NO3/c11-5-1-2-6(7(12)3-5)9-8(10(14)15)13-4-16-9/h1-4H,(H,14,15)
InChIKey
GFJOSDQVNCMKER-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.92
TPSA
63.33

LogP / Solubility

WLOGP
3.35
MLOGP
2.95
XLogP3
3.1
Consensus LogP
3.13
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
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)
-1.92

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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