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CAS 13132-23-5 NEOPENTYLMAGNESIUM CHLORIDE molecular structure lightbox
CAS RN: 13132-23-5

NEOPENTYLMAGNESIUM CHLORIDE

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  • Product code: starshine_CAS13132-23-5
  • Purity/Analytical Methods: >99.0%
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13132-23-5 / magnesium;2-methanidyl-2-methylpropane;chloride

Standard CAS: 13132-23-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13132-23-5
Multi CAS
No
Molecular Formula
C5H11ClMg
Molecular Weight
130.900000
Exact Mass
130.039970
SMILES
CC(C)(C)[CH2-].[Mg+2].[Cl-]
InChI
InChI=1S/C5H11.ClH.Mg/c1-5(2,3)4;;/h1H2,2-4H3;1H;/q-1;;+2/p-1
InChIKey
BKUUBJVRXLTPMT-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.8
H-bond acceptors
2
Molar refractivity
30.57
TPSA
0.0000

LogP / Solubility

WLOGP
-1.51
MLOGP
-1.34
XLogP3
-1.51
Consensus LogP
-1.45
Log S (ESOL)
0.3
Class (ESOL)
Highly soluble
Log S (Ali)
0.46
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.74
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)
-4.59

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
H261 (100%): 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
P231+P232, P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P402+P404, P405, and P501

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