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CAS 36489-13-1 2-(Aminomethyl)cyclopropanecarboxylic acid molecular structure lightbox
CAS RN: 36489-13-1

2-(Aminomethyl)cyclopropanecarboxylic acid

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  • Product code: starshine_CAS36489-13-1
  • Purity/Analytical Methods: >99.0%
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36489-13-1 / trans-(1S,2R)-2-(aminomethyl)cyclopropane-1-carboxylic acid

Standard CAS: 36489-13-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36489-13-1
Multi CAS
Yes
Molecular Formula
C5H9NO2
Molecular Weight
115.130000
Exact Mass
115.063329
InChI
InChI=1S/C5H9NO2/c6-2-3-1-4(3)5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4+/m0/s1
InChIKey
QUFMERRXRMSAPZ-IUYQGCFVSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
28.29
TPSA
63.32

LogP / Solubility

WLOGP
-0.33
MLOGP
-0.3
XLogP3
-3.1
Consensus LogP
-1.24
Log S (ESOL)
-0.21
Class (ESOL)
Very soluble
Log S (Ali)
-0.26
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.37
Class (SILICOS-IT)
Very 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)
-3.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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