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CAS 1219794-54-3 N-Nitrosodiethylamine-d10 molecular structure lightbox
CAS RN: 1219794-54-3

N-Nitrosodiethylamine-d10

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260225 10mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1219794-54-3
  • Purity/Analytical Methods: >99.0%
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1219794-54-3 / N,N-bis(1,1,2,2,2-pentadeuterioethyl)nitrous amide

Standard CAS: 1219794-54-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1219794-54-3
Multi CAS
No
Molecular Formula
C4H10N2O
Molecular Weight
112.200000
Exact Mass
112.142080
SMILES
[2H]C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])[2H])N=O
InChI
InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3/i1D3,2D3,3D2,4D2
InChIKey
WBNQDOYYEUMPFS-MWUKXHIBSA-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

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H350 (100%): May cause cancer [Danger Carcinogenicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501

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