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CAS 54757-47-0 4-(4-METHOXY-2,3,6-TRIMETHYLPHENYL)-BUT-3-EN-2-ONE molecular structure lightbox
CAS RN: 54757-47-0

4-(4-METHOXY-2,3,6-TRIMETHYLPHENYL)-BUT-3-EN-2-ONE

  • Product code: SSC-162590
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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: 10g
  • 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 54757-47-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Beijing Inquiry

54757-47-0 / 4-(4-methoxy-2,3,6-trimethylphenyl)but-3-en-2-one

Standard CAS: 54757-47-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54757-47-0
Multi CAS
Yes
Molecular Formula
C14H18O2
Molecular Weight
218.290000
Exact Mass
218.130680
InChI
InChI=1S/C14H18O2/c1-9-8-14(16-5)12(4)11(3)13(9)7-6-10(2)15/h6-8H,1-5H3/b7-6+
InChIKey
NMRRLIHKRCVLLQ-VOTSOKGWSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
66.92
TPSA
26.3

LogP / Solubility

WLOGP
3.22
MLOGP
2.84
XLogP3
3.1
Consensus LogP
3.05
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly 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)
-1.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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