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CAS 1730-25-2 Allylmagnesium Bromide (ca. 13% in Ethyl Ether, ca. 0.7mol/L) molecular structure lightbox
CAS RN: 1730-25-2

Allylmagnesium Bromide (ca. 13% in Ethyl Ether, ca. 0.7mol/L)

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4 package records4 with current stock2 grade groups
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  • Product code: ICTA0963
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1730-25-2 / magnesium;prop-1-ene;bromide

Standard CAS: 1730-25-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1730-25-2
Multi CAS
No
Molecular Formula
C3H5BrMg
Molecular Weight
145.280000
Exact Mass
143.942500
SMILES
[CH2-]C=C.[Mg+2].[Br-]
InChI
InChI=1S/C3H5.BrH.Mg/c1-3-2;;/h3H,1-2H2;1H;/q-1;;+2/p-1
InChIKey
DQEUYIQDSMINEY-UHFFFAOYSA-M

Physical Properties

Physical Description
10-30% Solution in diethyl ether: Clear light brown liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
5
H-bond acceptors
2
Molar refractivity
21.31
TPSA
0.0000

LogP / Solubility

WLOGP
-2.37
MLOGP
-2.09
XLogP3
-2.37
Consensus LogP
-2.28
Log S (ESOL)
0.75
Class (ESOL)
Highly soluble
Log S (Ali)
0.96
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.36
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)
-5.29

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

Safety & Transport

Pictogram(s)
Flammable Corrosive
Signal
Danger
GHS Hazard Statements
H225 (37.7%): Highly Flammable liquid and vapor [Danger Flammable liquids] H250 (60.9%): Catches fire spontaneously if exposed to air [Danger Pyrophoric liquids] H260 (63.8%): In contact with water releases flammable gases which may ignite spontaneously [Danger Substances and mixtures which in contact with water, emit flammable gases] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P210, P222, P223, P231, P231+P232, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P335+P334, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P402+P404, P403+P235, P405, and P501

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