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CAS 15890-72-9 DODECYLMAGNESIUM BROMIDE molecular structure lightbox
CAS RN: 15890-72-9

DODECYLMAGNESIUM BROMIDE

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  • Product code: starshine_CAS15890-72-9
  • Purity/Analytical Methods: >99.0%
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15890-72-9 / magnesium;dodecane;bromide

Standard CAS: 15890-72-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15890-72-9
Multi CAS
No
Molecular Formula
C12H25BrMg
Molecular Weight
273.540000
Exact Mass
272.099010
SMILES
CCCCCCCCCCC[CH2-].[Mg+2].[Br-]
InChI
InChI=1S/C12H25.BrH.Mg/c1-3-5-7-9-11-12-10-8-6-4-2;;/h1,3-12H2,2H3;1H;/q-1;;+2/p-1
InChIKey
MBHQEXPGNCWWBP-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.92
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
62.96
TPSA
0.0000

LogP / Solubility

WLOGP
1.36
MLOGP
1.21
XLogP3
1.36
Consensus LogP
1.31
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly 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)
-3.42

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

Safety & Transport

Pictogram(s)
Flammable Corrosive
Signal
Danger
GHS Hazard Statements
H250 (90.5%): Catches fire spontaneously if exposed to air [Danger Pyrophoric liquids] H261 (90.5%): In contact with water releases flammable gas [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, P231, P231+P232, P233, P260, P264, P280, P301+P330+P331, P302+P335+P334, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P402+P404, P405, and P501

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