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CAS 116057-81-9 N,N-DIMETHYLACETAMIDE-D9 molecular structure lightbox
CAS RN: 116057-81-9

N,N-DIMETHYLACETAMIDE-D9

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Batchno.20250328 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS116057-81-9
  • Purity/Analytical Methods: >99.0%
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116057-81-9 / 2,2,2-trideuterio-N,N-bis(trideuteriomethyl)acetamide

N,N-Dimethylacetamide-d9 | 2,2,2-trideuterio-N,N-bis(trideuteriomethyl)acetamide | Acetamide-2,2,2-d3, N,N-di(methyl-d3)-

Standard CAS: 116057-81-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116057-81-9
Multi CAS
Yes
Molecular Formula
C4H9NO
Molecular Weight
96.180000
Exact Mass
96.124905
SMILES
[2H]C([2H])([2H])C(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChI
InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3/i1D3,2D3,3D3
InChIKey
FXHOOIRPVKKKFG-GQALSZNTSA-N
Synonyms
N,N-Dimethylacetamide-d9 2,2,2-trideuterio-N,N-bis(trideuteriomethyl)acetamide Acetamide-2,2,2-d3, N,N-di(methyl-d3)- dimethylacetamide-d9 NN-Dimethylacetamide-d9

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.75
H-bond acceptors
1
Molar refractivity
24.37
TPSA
20.31

LogP / Solubility

WLOGP
0.09
MLOGP
0.07
XLogP3
-0.8
Consensus LogP
-0.21
Log S (ESOL)
-0.44
Class (ESOL)
Very soluble
Log S (Ali)
-0.34
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.3
Class (SILICOS-IT)
Very 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)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H319 (90.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (90.5%): Toxic if inhaled [Danger Acute toxicity, inhalation] H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P316, P317, P318, P321, P337+P317, P362+P364, P403+P233, P405, and P501

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