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CAS 59376-65-7 3-Penten-2-one, 5-methoxy-, (E)- (9CI) molecular structure lightbox
CAS RN: 59376-65-7

3-Penten-2-one, 5-methoxy-, (E)- (9CI)

  • Product code: SSC-167827
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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 59376-65-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

59376-65-7 / (E)-5-methoxypent-3-en-2-one

Standard CAS: 59376-65-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
59376-65-7
Multi CAS
No
Molecular Formula
C6H10O2
Molecular Weight
114.140000
Exact Mass
114.068080
InChI
InChI=1S/C6H10O2/c1-6(7)4-3-5-8-2/h3-4H,5H2,1-2H3/b4-3+
InChIKey
JVFCLMBHAHOOKN-ONEGZZNKSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
31.7
TPSA
26.3

LogP / Solubility

WLOGP
0.78
MLOGP
0.67
XLogP3
0.1
Consensus LogP
0.52
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
Class (SILICOS-IT)
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)
-2.86

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
1.5

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