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CAS 52944-12-4 ethyl 2-((3s,5s,7s)-adamantan-1-ylamino)-2-oxoacetate molecular structure lightbox
CAS RN: 52944-12-4

ethyl 2-((3s,5s,7s)-adamantan-1-ylamino)-2-oxoacetate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250920 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS52944-12-4
  • Purity/Analytical Methods: >99.0%
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52944-12-4 / ethyl 2-(1-adamantylamino)-2-oxoacetate

Standard CAS: 52944-12-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
52944-12-4
Multi CAS
No
Molecular Formula
C14H21NO3
Molecular Weight
251.320000
Exact Mass
251.152144
InChI
InChI=1S/C14H21NO3/c1-2-18-13(17)12(16)15-14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,2-8H2,1H3,(H,15,16)
InChIKey
HOHRNAAMSSTIJQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.68
TPSA
55.4

LogP / Solubility

WLOGP
1.63
MLOGP
1.44
XLogP3
2.9
Consensus LogP
1.99
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6

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