CAS RN: 42313-52-0
Methyl N-(4-methoxyphenyl)-beta-alaninate, 97%(HPLC)
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.20250904 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINM926739
42313-52-0 / methyl 3-(4-methoxyanilino)propanoate
Basic Information
CAS
42313-52-0
Multi CAS
No
Molecular Formula
C11H15NO3
Molecular Weight
209.240000
Exact Mass
209.105193
InChI
InChI=1S/C11H15NO3/c1-14-10-5-3-9(4-6-10)12-8-7-11(13)15-2/h3-6,12H,7-8H2,1-2H3
InChIKey
RHVWXNYKTFBAPC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.12
TPSA
47.56
LogP / Solubility
WLOGP
1.67
MLOGP
1.47
XLogP3
2.3
Consensus LogP
1.81
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly 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)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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