CAS RN: 77320-41-3
methyl 2-benzamido-3-oxo-butanoate
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260529 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINM927028
77320-41-3 / methyl 2-benzamido-3-oxobutanoate
Basic Information
CAS
77320-41-3
Multi CAS
Yes
Molecular Formula
C12H13NO4
Molecular Weight
235.240000
Exact Mass
235.084458
InChI
InChI=1S/C12H13NO4/c1-8(14)10(12(16)17-2)13-11(15)9-6-4-3-5-7-9/h3-7,10H,1-2H3,(H,13,15)
InChIKey
HZLTXEVQQJCKPL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.39
TPSA
72.47
LogP / Solubility
WLOGP
0.55
MLOGP
0.49
XLogP3
1.1
Consensus LogP
0.71
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
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)
-3.77
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
2
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