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CAS 813429-65-1 4-(CyclopropylaMino)butanoic acid ethyl ester molecular structure lightbox
CAS RN: 813429-65-1

4-(CyclopropylaMino)butanoic acid ethyl ester

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Batchno.20250313 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS813429-65-1
  • Purity/Analytical Methods: >99.0%
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813429-65-1 / ethyl 4-(cyclopropylamino)butanoate

Standard CAS: 813429-65-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
813429-65-1
Multi CAS
No
Molecular Formula
C9H17NO2
Molecular Weight
171.240000
Exact Mass
171.125929
InChI
InChI=1S/C9H17NO2/c1-2-12-9(11)4-3-7-10-8-5-6-8/h8,10H,2-7H2,1H3
InChIKey
UCNZSFZXVOKJFC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.89
TPSA
38.33

LogP / Solubility

WLOGP
1.08
MLOGP
0.95
XLogP3
0.9
Consensus LogP
0.98
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.39
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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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