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CAS 103691-51-6 BIS(2-HYDROXYETHYL)-D8-AMINE molecular structure lightbox
CAS RN: 103691-51-6

BIS(2-HYDROXYETHYL)-D8-AMINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250419 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS103691-51-6
  • Purity/Analytical Methods: >99.0%
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103691-51-6 / 1,1,2,2-tetradeuterio-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]ethanol

Diethanolamine-d8 | BIS(2-HYDROXYETHYL)-D8-AMINE | 1,1,2,2-Tetradeuterio-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]ethanol

Standard CAS: 103691-51-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103691-51-6
Multi CAS
Yes
Molecular Formula
C4H11NO2
Molecular Weight
113.180000
Exact Mass
113.129193
SMILES
[2H]C([2H])(C([2H])([2H])O)NC([2H])([2H])C([2H])([2H])O
InChI
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2/i1D2,2D2,3D2,4D2
InChIKey
ZBCBWPMODOFKDW-SVYQBANQSA-N
Synonyms
Diethanolamine-d8 BIS(2-HYDROXYETHYL)-D8-AMINE 1,1,2,2-Tetradeuterio-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]ethanol SCHEMBL13750788 DTXSID501365248

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
27.04
TPSA
52.49

LogP / Solubility

WLOGP
-1.44
MLOGP
-1.28
XLogP3
-1.4
Consensus LogP
-1.37
Log S (ESOL)
0.68
Class (ESOL)
Highly soluble
Log S (Ali)
0.62
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.37
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)
-4.38

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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