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CAS 198959-36-3 (S)-3-AMINO-3-(3′-PYRIDYL)PROPIONIC ACID METHYL ESTER HYDROCHLORIDE molecular structure lightbox
CAS RN: 198959-36-3

(S)-3-AMINO-3-(3′-PYRIDYL)PROPIONIC ACID METHYL ESTER HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260517 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS198959-36-3
  • Purity/Analytical Methods: >99.0%
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198959-36-3 / methyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride

Standard CAS: 198959-36-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
198959-36-3
Multi CAS
No
Molecular Formula
C9H14Cl2N2O2
Molecular Weight
253.120000
Exact Mass
252.043233
SMILES
COC(=O)C[C@@H](C1=CN=CC=C1)N.Cl.Cl
InChI
InChI=1S/C9H12N2O2.2ClH/c1-13-9(12)5-8(10)7-3-2-4-11-6-7;;/h2-4,6,8H,5,10H2,1H3;2*1H/t8-;;/m0../s1
InChIKey
YUMZDGVPZDQIMU-JZGIKJSDSA-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
62.29
TPSA
65.21

LogP / Solubility

WLOGP
1.49
MLOGP
1.32
XLogP3
1.49
Consensus LogP
1.43
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21

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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