CAS RN: 54503-18-3
3-AMINO-3-(4-ETHOXY-3-METHOXYPHENYL)PROPANOIC ACID
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.20260411 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS54503-18-3
- Purity/Analytical Methods: >99.0%
54503-18-3 / 3-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
Basic Information
CAS
54503-18-3
Multi CAS
Yes
Molecular Formula
C12H17NO4
Molecular Weight
239.270000
Exact Mass
239.115758
InChI
InChI=1S/C12H17NO4/c1-3-17-10-5-4-8(6-11(10)16-2)9(13)7-12(14)15/h4-6,9H,3,7,13H2,1-2H3,(H,14,15)
InChIKey
OOKYWAXNZYBZER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
63.34
TPSA
81.78
LogP / Solubility
WLOGP
1.57
MLOGP
1.38
XLogP3
-1.7
Consensus LogP
0.42
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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