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CAS 2044702-29-4 3-([2,2′-Bipyridin]-5-yl)-2-aminopropanoic acid hydrochloride molecular structure lightbox
CAS RN: 2044702-29-4

3-([2,2′-Bipyridin]-5-yl)-2-aminopropanoic acid hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250829 25mg / 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2044702-29-4
  • Purity/Analytical Methods: >99.0%
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2044702-29-4 / 2-amino-3-(6-pyridin-2-yl-3-pyridinyl)propanoic acid;hydrochloride

Standard CAS: 2044702-29-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2044702-29-4
Multi CAS
No
Molecular Formula
C13H14ClN3O2
Molecular Weight
279.720000
Exact Mass
279.077454
SMILES
C1=CC=NC(=C1)C2=NC=C(C=C2)CC(C(=O)O)N.Cl
InChI
InChI=1S/C13H13N3O2.ClH/c14-10(13(17)18)7-9-4-5-12(16-8-9)11-3-1-2-6-15-11;/h1-6,8,10H,7,14H2,(H,17,18);1H
InChIKey
YGFVUABWQMQJDI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
74.03
TPSA
89.1

LogP / Solubility

WLOGP
1.52
MLOGP
1.35
XLogP3
1.52
Consensus LogP
1.46
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35

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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