CAS RN: 5486-79-3
3-(3,4-DiMethoxyphenyl)-2-Methyl-L-alanine Hydrochloride
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.20250124 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS5486-79-3
- Purity/Analytical Methods: >99.0%
5486-79-3 / (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
Basic Information
CAS
5486-79-3
Multi CAS
Yes
Molecular Formula
C12H18CLNO4
Molecular Weight
275.730000
Exact Mass
275.092436
InChI
InChI=1S/C12H17NO4.ClH/c1-12(13,11(14)15)7-8-4-5-9(16-2)10(6-8)17-3;/h4-6H,7,13H2,1-3H3,(H,14,15);1H/t12-;/m0./s1
InChIKey
MBKUFCLQPYLOCC-YDALLXLXSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.73
TPSA
81.78
LogP / Solubility
WLOGP
1.47
MLOGP
1.3
XLogP3
1.47
Consensus LogP
1.41
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.27
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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