CAS RN: 1908259-42-6
β-Alanine, N-ethyl-N-(3-methylbenzoyl)-, ethyl ester
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.20250615 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1908259-42-6
- Purity/Analytical Methods: >99.0%
1908259-42-6 / ethyl 3-[ethyl-(3-methylbenzoyl)amino]propanoate
Basic Information
CAS
1908259-42-6
Multi CAS
No
Molecular Formula
C15H21NO3
Molecular Weight
263.330000
Exact Mass
263.152144
SMILES
CCN(CCC(=O)OCC)C(=O)C1=CC=CC(=C1)C
InChI
InChI=1S/C15H21NO3/c1-4-16(10-9-14(17)19-5-2)15(18)13-8-6-7-12(3)11-13/h6-8,11H,4-5,9-10H2,1-3H3
InChIKey
HXCHATJYQJDIIC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
74.01
TPSA
46.61
LogP / Solubility
WLOGP
2.41
MLOGP
2.13
XLogP3
1.8
Consensus LogP
2.11
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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