CAS RN: 1901944-93-1
β-Alanine, N-(3-methylbenzoyl)-N-propyl-, 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.20260116 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1901944-93-1
- Purity/Analytical Methods: >99.0%
1901944-93-1 / ethyl 3-[(3-methylbenzoyl)-propylamino]propanoate
Basic Information
CAS
1901944-93-1
Multi CAS
No
Molecular Formula
C16H23NO3
Molecular Weight
277.360000
Exact Mass
277.167794
SMILES
CCCN(CCC(=O)OCC)C(=O)C1=CC=CC(=C1)C
InChI
InChI=1S/C16H23NO3/c1-4-10-17(11-9-15(18)20-5-2)16(19)14-8-6-7-13(3)12-14/h6-8,12H,4-5,9-11H2,1-3H3
InChIKey
ZMAAHFUOJUIBOB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
78.62
TPSA
46.61
LogP / Solubility
WLOGP
2.8
MLOGP
2.47
XLogP3
2.8
Consensus LogP
2.69
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.63
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)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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