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CAS 180675-22-3 (1,3-Dioxolan-2-ylMethyl)MagnesiuM broMide, 0.5M solution in THF molecular structure lightbox
CAS RN: 180675-22-3

(1,3-Dioxolan-2-ylMethyl)MagnesiuM broMide, 0.5M solution in THF

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180675-22-3 / magnesium;2-methanidyl-1,3-dioxolane;bromide

Standard CAS: 180675-22-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
180675-22-3
Multi CAS
No
Molecular Formula
C4H7BrMgO2
Molecular Weight
191.310000
Exact Mass
189.947980
SMILES
[CH2-]C1OCCO1.[Mg+2].[Br-]
InChI
InChI=1S/C4H7O2.BrH.Mg/c1-4-5-2-3-6-4;;/h4H,1-3H2;1H;/q-1;;+2/p-1
InChIKey
IERSPCAGKAOLSQ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.75
H-bond acceptors
2
Molar refractivity
26.8
TPSA
18.46

LogP / Solubility

WLOGP
-3.18
MLOGP
-2.8
XLogP3
-3.18
Consensus LogP
-3.05
Log S (ESOL)
0.98
Class (ESOL)
Highly soluble
Log S (Ali)
1.17
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.74
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)
-6.15

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)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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