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CAS 208259-58-9 Methyl 2-amino-3-(pyridin-3-yl)propanoate dihydrochloride molecular structure lightbox
CAS RN: 208259-58-9

Methyl 2-amino-3-(pyridin-3-yl)propanoate dihydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260128 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS208259-58-9
  • Purity/Analytical Methods: >99.0%
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208259-58-9 / methyl 2-amino-3-pyridin-3-ylpropanoate;dihydrochloride

Standard CAS: 208259-58-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
208259-58-9
Multi CAS
No
Molecular Formula
C9H14Cl2N2O2
Molecular Weight
253.120000
Exact Mass
252.043233
SMILES
COC(=O)C(CC1=CN=CC=C1)N.Cl.Cl
InChI
InChI=1S/C9H12N2O2.2ClH/c1-13-9(12)8(10)5-7-3-2-4-11-6-7;;/h2-4,6,8H,5,10H2,1H3;2*1H
InChIKey
XNSHHLGNMODFNC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.43
TPSA
65.21

LogP / Solubility

WLOGP
0.97
MLOGP
0.86
XLogP3
0.97
Consensus LogP
0.93
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.58

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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