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CAS 473538-02-2 5-(3-BROMOPHENYL)-3-ISOXAZOLECARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 473538-02-2

5-(3-BROMOPHENYL)-3-ISOXAZOLECARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-154256
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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 473538-02-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

473538-02-2 / ethyl 5-(3-bromophenyl)-1,2-oxazole-3-carboxylate

Standard CAS: 473538-02-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
473538-02-2
Multi CAS
No
Molecular Formula
BC12H10O3Rn
Molecular Weight
296.120000
Exact Mass
294.984410
InChI
InChI=1S/C12H10BrNO3/c1-2-16-12(15)10-7-11(17-14-10)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3
InChIKey
SRJWAPIMUNMCBG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
65.6
TPSA
52.33

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
3.3
Consensus LogP
3.16
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
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)
-2.2

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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