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CAS 21051-07-0 3-Amino-N-(pyridin-3-yl)propanamide dihydrochloride molecular structure lightbox
CAS RN: 21051-07-0

3-Amino-N-(pyridin-3-yl)propanamide dihydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250423 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21051-07-0
  • Purity/Analytical Methods: >99.0%
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21051-07-0 / 3-amino-N-pyridin-3-ylpropanamide;dihydrochloride

Standard CAS: 21051-07-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21051-07-0
Multi CAS
No
Molecular Formula
C8H13Cl2N3O
Molecular Weight
238.110000
Exact Mass
237.043567
SMILES
C1=CC(=CN=C1)NC(=O)CCN.Cl.Cl
InChI
InChI=1S/C8H11N3O.2ClH/c9-4-3-8(12)11-7-2-1-5-10-6-7;;/h1-2,5-6H,3-4,9H2,(H,11,12);2*1H
InChIKey
XVJLSSKZHKUJQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.03
TPSA
68.01

LogP / Solubility

WLOGP
1.21
MLOGP
1.07
XLogP3
1.21
Consensus LogP
1.16
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-3.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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