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CAS 610-89-9 ethyl 2-acetylpent-4-enoate molecular structure lightbox
CAS RN: 610-89-9

ethyl 2-acetylpent-4-enoate

  • Product code: SSC-169730
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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 610-89-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

610-89-9 / ethyl 2-acetylpent-4-enoate

Standard CAS: 610-89-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
610-89-9
Multi CAS
Yes
Molecular Formula
C9H14O3
Molecular Weight
170.210000
Exact Mass
170.094294
InChI
InChI=1S/C9H14O3/c1-4-6-8(7(3)10)9(11)12-5-2/h4,8H,1,5-6H2,2-3H3
InChIKey
IXKFNTFJUHTDNE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
45.62
TPSA
43.37

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
1.7
Consensus LogP
1.4
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.47
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)
-2.81

Drug-likeness / Medicinal Chemistry

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

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