CAS RN: 1354950-21-2
2-amino-3-(5-bromo-2-methoxyphenyl)propanoic acid 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.20260311 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1354950-21-2
- Purity/Analytical Methods: >99.0%
1354950-21-2 / 2-amino-3-(5-bromo-2-methoxyphenyl)propanoic acid;hydrochloride
Basic Information
CAS
1354950-21-2
Multi CAS
No
Molecular Formula
C10H13BrClNO3
Molecular Weight
310.570000
Exact Mass
308.976730
SMILES
COC1=C(C=C(C=C1)Br)CC(C(=O)O)N.Cl
InChI
InChI=1S/C10H12BrNO3.ClH/c1-15-9-3-2-7(11)4-6(9)5-8(12)10(13)14;/h2-4,8H,5,12H2,1H3,(H,13,14);1H
InChIKey
IKEWKIXUQLUDMO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.26
TPSA
72.55
LogP / Solubility
WLOGP
1.83
MLOGP
1.63
XLogP3
1.83
Consensus LogP
1.76
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31
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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