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CAS 889955-17-3 Ethyl 3-(1,4-Benzodioxan-2-yl)-3-oxopropanoate molecular structure lightbox
CAS RN: 889955-17-3

Ethyl 3-(1,4-Benzodioxan-2-yl)-3-oxopropanoate

  • Product code: SSC-200770
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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: 5g
  • 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 889955-17-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

889955-17-3 / ethyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoate

Standard CAS: 889955-17-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
889955-17-3
Multi CAS
No
Molecular Formula
C13H14O5
Molecular Weight
250.250000
Exact Mass
250.084124
InChI
InChI=1S/C13H14O5/c1-2-16-13(15)7-9(14)12-8-17-10-5-3-4-6-11(10)18-12/h3-6,12H,2,7-8H2,1H3
InChIKey
NKDFZZZPEMQLLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
62.61
TPSA
61.83

LogP / Solubility

WLOGP
1.35
MLOGP
1.19
XLogP3
1.8
Consensus LogP
1.45
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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