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CAS 253168-94-4 1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethanamine molecular structure lightbox
CAS RN: 253168-94-4

1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethanamine

  • Product code: SSC-121191
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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: 25g
  • 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 253168-94-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

253168-94-4 / (1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine

Standard CAS: 253168-94-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
253168-94-4
Multi CAS
No
Molecular Formula
C12H19NO4S
Molecular Weight
273.350000
Exact Mass
273.103479
SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N)OC
InChI
InChI=1S/C12H19NO4S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,10H,4,8,13H2,1-3H3/t10-/m1/s1
InChIKey
BXUJVINGXQGNFD-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
70.8
TPSA
78.62

LogP / Solubility

WLOGP
1.14
MLOGP
1.01
XLogP3
0.5
Consensus LogP
0.88
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.58

Drug-likeness / Medicinal Chemistry

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

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