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CAS 1246819-88-4 2-(2-Aminoethylamino)ethanol-d4 molecular structure lightbox
CAS RN: 1246819-88-4

2-(2-Aminoethylamino)ethanol-d4

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250206 100mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1246819-88-4
  • Purity/Analytical Methods: >99.0%
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1246819-88-4 / 2-(2-aminoethylamino)-1,1,2,2-tetradeuterioethanol

Standard CAS: 1246819-88-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246819-88-4
Multi CAS
No
Molecular Formula
C4H12N2O
Molecular Weight
108.180000
Exact Mass
108.120070
SMILES
[2H]C([2H])(C([2H])([2H])O)NCCN
InChI
InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2/i3D2,4D2
InChIKey
LHIJANUOQQMGNT-KHORGVISSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
29.01
TPSA
58.28

LogP / Solubility

WLOGP
-1.47
MLOGP
-1.31
XLogP3
-1.7
Consensus LogP
-1.49
Log S (ESOL)
0.71
Class (ESOL)
Highly soluble
Log S (Ali)
0.65
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.41
Class (SILICOS-IT)
Highly 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)
-4.4

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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