CAS RN: 7353-91-5

4-(N,N-DIMETHYL)ANILINEMAGNESIUM BROMIDE

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  • Product code: starshine_CAS7353-91-5
  • Purity/Analytical Methods: >99.0%
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7353-91-5 / magnesium;N,N-dimethylaniline;bromide

Standard CAS: 7353-91-5 Multi CAS: Yes

Basic Information

CAS
7353-91-5
Multi CAS
Yes
Molecular Formula
C8H10BRMGN
Molecular Weight
224.380000
Exact Mass
222.984700
InChI
InChI=1S/C8H10N.BrH.Mg/c1-9(2)8-6-4-3-5-7-8;;/h4-7H,1-2H3;1H;/q-1;;+2/p-1
InChIKey
OFDIPUNYMRLSER-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
45.36
TPSA
3.24

LogP / Solubility

WLOGP
-1.82
MLOGP
-1.6
XLogP3
-1.82
Consensus LogP
-1.75
Log S (ESOL)
-0.42
Class (ESOL)
Very soluble
Log S (Ali)
-0.08
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.28
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)
-5.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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