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CAS 1191-47-5 Di-n-butylmagnesium molecular structure lightbox
CAS RN: 1191-47-5

Di-n-butylmagnesium

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  • Product code: starshine_CAS1191-47-5
  • Purity/Analytical Methods: >99.0%
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1191-47-5 / magnesium butane

Dibutylmagnesium | Magnesium, dibutyl- | EINECS 214-736-7

Standard CAS: 1191-47-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1191-47-5
Multi CAS
Yes
Molecular Formula
C8H18Mg
Molecular Weight
138.530000
Exact Mass
138.125892
SMILES
CCC[CH2-].CCC[CH2-].[Mg+2]
InChI
InChI=1S/2C4H9.Mg/c2*1-3-4-2;/h2*1,3-4H2,2H3;/q2*-1;+2
InChIKey
KJJBSBKRXUVBMX-UHFFFAOYSA-N
Synonyms
Dibutylmagnesium Magnesium, dibutyl- EINECS 214-736-7 DTXSID9061590 Magnesium, dibutyl

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
46.28
TPSA
0.0000

LogP / Solubility

WLOGP
2.86
MLOGP
2.51
XLogP3
2.86
Consensus LogP
2.74
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
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)
-1.53

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)
Flammable Corrosive
Signal
Danger
GHS Hazard Statements
H250 (100%): Catches fire spontaneously if exposed to air [Danger Pyrophoric liquids] H260 (100%): 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, 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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