CAS RN: 5661-47-2
Homopiperonylamide
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS5661-47-2
- Purity/Analytical Methods: >99.0%
5661-47-2 / 2-(1,3-benzodioxol-5-yl)acetamide
Basic Information
CAS
5661-47-2
Multi CAS
Yes
Molecular Formula
C9H9NO3
Molecular Weight
179.170000
Exact Mass
179.058243
InChI
InChI=1S/C9H9NO3/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H2,10,11)
InChIKey
GIRXKOJKVUCAIB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.46
TPSA
61.55
LogP / Solubility
WLOGP
0.44
MLOGP
0.39
XLogP3
0.7
Consensus LogP
0.51
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
Class (SILICOS-IT)
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)
-3.5
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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- Purity/Analytical method: >99.0%
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