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CAS 108962-85-2 N-(2,2-Dimethoxyethyl)-2-(3-Methoxyphenyl)Acetamide molecular structure lightbox
CAS RN: 108962-85-2

N-(2,2-Dimethoxyethyl)-2-(3-Methoxyphenyl)Acetamide

  • Product code: SSC-010146
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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 108962-85-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

108962-85-2 / N-(2,2-dimethoxyethyl)-2-(3-methoxyphenyl)acetamide

n-(2,2-dimethoxyethyl)-2-(3-methoxyphenyl)acetamide | MFCD17294877 | SCHEMBL228947

Standard CAS: 108962-85-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
108962-85-2
Multi CAS
No
Molecular Formula
C13H19NO4
Molecular Weight
253.290000
Exact Mass
253.131408
SMILES
COC1=CC=CC(=C1)CC(=O)NCC(OC)OC
InChI
InChI=1S/C13H19NO4/c1-16-11-6-4-5-10(7-11)8-12(15)14-9-13(17-2)18-3/h4-7,13H,8-9H2,1-3H3,(H,14,15)
InChIKey
XTVQIYBOITXGSU-UHFFFAOYSA-N
Synonyms
n-(2,2-dimethoxyethyl)-2-(3-methoxyphenyl)acetamide MFCD17294877 SCHEMBL228947 Benzeneacetamide, N-(2,2-dimethoxyethyl)-3-methoxy- SCHEMBL30468424

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.51
TPSA
56.79

LogP / Solubility

WLOGP
0.97
MLOGP
0.86
XLogP3
1.1
Consensus LogP
0.98
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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)
-3.57

Drug-likeness / Medicinal Chemistry

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

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