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CAS 137066-42-3 N~3~-methyl-beta-alaninamide hydrochloride molecular structure lightbox
CAS RN: 137066-42-3

N~3~-methyl-beta-alaninamide hydrochloride

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251119 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS137066-42-3
  • Purity/Analytical Methods: >99.0%
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137066-42-3 / 3-(methylamino)propanamide;hydrochloride

Standard CAS: 137066-42-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137066-42-3
Multi CAS
No
Molecular Formula
C4H11ClN2O
Molecular Weight
138.590000
Exact Mass
138.055991
SMILES
CNCCC(=O)N.Cl
InChI
InChI=1S/C4H10N2O.ClH/c1-6-3-2-4(5)7;/h6H,2-3H2,1H3,(H2,5,7);1H
InChIKey
QETTVXHAPCTHMP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
34.99
TPSA
55.12

LogP / Solubility

WLOGP
-0.5
MLOGP
-0.44
XLogP3
-0.5
Consensus LogP
-0.48
Log S (ESOL)
-0.19
Class (ESOL)
Very soluble
Log S (Ali)
-0.34
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.51
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.92

Drug-likeness / Medicinal Chemistry

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

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