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CAS 2054345-67-2 azido-tris(ethylenoxy)-L-alanine TFA Salt molecular structure lightbox
CAS RN: 2054345-67-2

azido-tris(ethylenoxy)-L-alanine TFA Salt

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260616 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2054345-67-2
  • Purity/Analytical Methods: >99.0%
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2054345-67-2 / (2R)-2-amino-3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoic acid

Standard CAS: 2054345-67-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2054345-67-2
Multi CAS
No
Molecular Formula
C9H18N4O5
Molecular Weight
262.260000
Exact Mass
262.127720
SMILES
C(COCCOCCOC[C@H](C(=O)O)N)N=[N+]=[N-]
InChI
InChI=1S/C9H18N4O5/c10-8(9(14)15)7-18-6-5-17-4-3-16-2-1-12-13-11/h8H,1-7,10H2,(H,14,15)/t8-/m1/s1
InChIKey
BHNVZMHTTIZOKQ-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.89
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
2
Molar refractivity
62.08
TPSA
139.77

LogP / Solubility

WLOGP
-0.24
MLOGP
-0.21
XLogP3
-2.9
Consensus LogP
-1.12
Log S (ESOL)
-0.52
Class (ESOL)
Very soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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