CAS RN: 2061996-50-5
(S)-2-Amino-3-(5-bromopyridin-2-yl)propanoic acid dihydrochloride
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.20251006 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2061996-50-5
- Purity/Analytical Methods: >99.0%
2061996-50-5 / (2S)-2-amino-3-(5-bromo-2-pyridinyl)propanoic acid;dihydrochloride
Basic Information
CAS
2061996-50-5
Multi CAS
No
Molecular Formula
C8H11BrCl2N2O2
Molecular Weight
317.990000
Exact Mass
315.938100
SMILES
C1=CC(=NC=C1Br)C[C@@H](C(=O)O)N.Cl.Cl
InChI
InChI=1S/C8H9BrN2O2.2ClH/c9-5-1-2-6(11-4-5)3-7(10)8(12)13;;/h1-2,4,7H,3,10H2,(H,12,13);2*1H/t7-;;/m0../s1
InChIKey
DNPOMLJMPCRNTI-KLXURFKVSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.75
TPSA
76.21
LogP / Solubility
WLOGP
1.64
MLOGP
1.46
XLogP3
1.64
Consensus LogP
1.58
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-3.49
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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