CAS RN: 23042-75-3
N-(2,4-dimethoxyphenyl)acetamide
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS23042-75-3
- Purity/Analytical Methods: >99.0%
23042-75-3 / N-(2,4-dimethoxyphenyl)acetamide
Basic Information
CAS
23042-75-3
Multi CAS
No
Molecular Formula
C10H13NO3
Molecular Weight
195.210000
Exact Mass
195.089543
SMILES
CC(=O)NC1=C(C=C(C=C1)OC)OC
InChI
InChI=1S/C10H13NO3/c1-7(12)11-9-5-4-8(13-2)6-10(9)14-3/h4-6H,1-3H3,(H,11,12)
InChIKey
PUOPSKXVSJHFJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.85
TPSA
47.56
LogP / Solubility
WLOGP
1.66
MLOGP
1.46
XLogP3
1.3
Consensus LogP
1.47
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.73
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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