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CAS 1450657-28-9 1-(3-Ethoxy-4-Methoxyphenyl)-2-(Methylsulfonyl) ethanone molecular structure lightbox
CAS RN: 1450657-28-9

1-(3-Ethoxy-4-Methoxyphenyl)-2-(Methylsulfonyl) ethanone

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251009 1g In stock Inquiry
Batchno.20251001 25g In stock Inquiry
Batchno.20250629 5g In stock Inquiry
  • Product code: SSC-056424
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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: ≥97%
  • 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 1450657-28-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shenzhen Inquiry

1450657-28-9 / 1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanone

Standard CAS: 1450657-28-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1450657-28-9
Multi CAS
No
Molecular Formula
C12H16O5S
Molecular Weight
272.320000
Exact Mass
272.071845
SMILES
CCOC1=C(C=CC(=C1)C(=O)CS(=O)(=O)C)OC
InChI
InChI=1S/C12H16O5S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7H,4,8H2,1-3H3
InChIKey
NDPZMKPHRVBCLF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
68.2
TPSA
69.67

LogP / Solubility

WLOGP
1.32
MLOGP
1.17
XLogP3
1.3
Consensus LogP
1.26
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly 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)
-3.44

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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