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CAS 110578-28-4 5-(2-METHOXYPHENYL)-3-ISOXAZOLECARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 110578-28-4

5-(2-METHOXYPHENYL)-3-ISOXAZOLECARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-011617
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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 110578-28-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

110578-28-4 / ethyl 5-(2-methoxyphenyl)-1,2-oxazole-3-carboxylate

Ethyl 5-(2-methoxyphenyl)-1,2-oxazole-3-carboxylate | 5-(2-METHOXYPHENYL)-3-ISOXAZOLECARBOXYLIC ACID ETHYL ESTER | Ethyl 5-(2-methoxyphenyl)isoxazole-3-carboxylate

Standard CAS: 110578-28-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
110578-28-4
Multi CAS
No
Molecular Formula
C13H13NO4
Molecular Weight
247.250000
Exact Mass
247.084458
SMILES
CCOC(=O)C1=NOC(=C1)C2=CC=CC=C2OC
InChI
InChI=1S/C13H13NO4/c1-3-17-13(15)10-8-12(18-14-10)9-6-4-5-7-11(9)16-2/h4-8H,3H2,1-2H3
InChIKey
RPROQDMCKZZOBB-UHFFFAOYSA-N
Synonyms
Ethyl 5-(2-methoxyphenyl)-1,2-oxazole-3-carboxylate 5-(2-METHOXYPHENYL)-3-ISOXAZOLECARBOXYLIC ACID ETHYL ESTER Ethyl 5-(2-methoxyphenyl)isoxazole-3-carboxylate Ethyl 5-(2-methoxyphenyl)-3-isoxazolecarboxylate SCHEMBL22619918

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
64.45
TPSA
61.56

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
2.6
Consensus LogP
2.45
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly 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)
-2.43

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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