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CAS 5441-99-6 N,N-DIETHYLMETHACRYLAMIDE molecular structure lightbox
CAS RN: 5441-99-6

N,N-DIETHYLMETHACRYLAMIDE

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  • Product code: starshine_CAS5441-99-6
  • Purity/Analytical Methods: >99.0%
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5441-99-6 / N,N-diethyl-2-methylprop-2-enamide

Standard CAS: 5441-99-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5441-99-6
Multi CAS
Yes
Molecular Formula
C8H15NO
Molecular Weight
141.210000
Exact Mass
141.115364
InChI
InChI=1S/C8H15NO/c1-5-9(6-2)8(10)7(3)4/h3,5-6H2,1-2,4H3
InChIKey
JMCVCHBBHPFWBF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
42.74
TPSA
20.31

LogP / Solubility

WLOGP
1.43
MLOGP
1.25
XLogP3
1.4
Consensus LogP
1.36
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately 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)
-2.57

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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