CAS RN: 66825-16-9
methyl 3-(benzylamino)-3-oxopropanoate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250424 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS66825-16-9
- Purity/Analytical Methods: >99.0%
66825-16-9 / methyl 3-(benzylamino)-3-oxopropanoate
Basic Information
CAS
66825-16-9
Multi CAS
No
Molecular Formula
C11H13NO3
Molecular Weight
207.230000
Exact Mass
207.089543
InChI
InChI=1S/C11H13NO3/c1-15-11(14)7-10(13)12-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)
InChIKey
OZUAADDJYWWUAD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.92
TPSA
55.4
LogP / Solubility
WLOGP
0.87
MLOGP
0.76
XLogP3
1.1
Consensus LogP
0.91
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.21
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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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