CAS RN: 591-33-3
3′-ETHOXYACETANILIDE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS591-33-3
- Purity/Analytical Methods: >99.0%
591-33-3 / N-(3-ethoxyphenyl)acetamide
Basic Information
CAS
591-33-3
Multi CAS
No
Molecular Formula
C10H13NO2
Molecular Weight
179.220000
Exact Mass
179.094629
InChI
InChI=1S/C10H13NO2/c1-3-13-10-6-4-5-9(7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
InChIKey
YVTBOWVWYXJHLD-UHFFFAOYSA-N
Physical Properties
Melting Point
207 to 210 °F (NTP, 1992)
Physical Description
N-(3-ethoxyphenyl)acetamide is a gray plates (in H2O). (NTP, 1992)
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.91
TPSA
38.33
LogP / Solubility
WLOGP
2.04
MLOGP
1.8
XLogP3
1.8
Consensus LogP
1.88
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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