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CAS 1346603-41-5 N-NitrosodiethylaMine-d4 molecular structure lightbox
CAS RN: 1346603-41-5

N-NitrosodiethylaMine-d4

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Batchno.20250516 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1346603-41-5
  • Purity/Analytical Methods: >99.0%
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1346603-41-5 / N,N-bis(1,1-dideuterioethyl)nitrous amide

Standard CAS: 1346603-41-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346603-41-5
Multi CAS
No
Molecular Formula
C4H10N2O
Molecular Weight
106.160000
Exact Mass
106.104420
SMILES
[2H]C([2H])(C)N(C([2H])([2H])C)N=O
InChI
InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3
InChIKey
WBNQDOYYEUMPFS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
28.72
TPSA
32.67

LogP / Solubility

WLOGP
1.01
MLOGP
0.88
XLogP3
0.5
Consensus LogP
0.8
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
Class (SILICOS-IT)
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)
-2.63

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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