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CAS 205115-22-6 3-BENZYLOXYISOXAZOLE-5-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 205115-22-6

3-BENZYLOXYISOXAZOLE-5-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-096515
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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 205115-22-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

205115-22-6 / methyl 3-phenylmethoxy-1,2-oxazole-5-carboxylate

Standard CAS: 205115-22-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205115-22-6
Multi CAS
No
Molecular Formula
C12H11NO4
Molecular Weight
233.220000
Exact Mass
233.068808
SMILES
COC(=O)C1=CC(=NO1)OCC2=CC=CC=C2
InChI
InChI=1S/C12H11NO4/c1-15-12(14)10-7-11(13-17-10)16-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKey
RONHWSHWVRBGFV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
58.62
TPSA
61.56

LogP / Solubility

WLOGP
2.04
MLOGP
1.8
XLogP3
2.4
Consensus LogP
2.08
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.35
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)
-2.69

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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