CAS RN: 116980-66-6
OCTADECYLMAGNESIUM CHLORIDE
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- Product code: starshine_CAS116980-66-6
- Purity/Analytical Methods: >99.0%
116980-66-6 / magnesium;octadecane;chloride
Octadecylmagnesium chloride | RefChem:855780 | 628-610-8
Basic Information
CAS
116980-66-6
Multi CAS
Yes
Molecular Formula
C18H37ClMg
Molecular Weight
313.200000
Exact Mass
312.243421
SMILES
CCCCCCCCCCCCCCCCC[CH2-].[Mg+2].[Cl-]
InChI
InChI=1S/C18H37.ClH.Mg/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;;/h1,3-18H2,2H3;1H;/q-1;;+2/p-1
InChIKey
BNWJANSKVJZWMB-UHFFFAOYSA-M
Synonyms
Octadecylmagnesium chloride
RefChem:855780
628-610-8
Magnesium,chlorooctadecyl-
magnesium;octadecane;chloride
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.94
Rotatable bonds
15
H-bond acceptors
2
Molar refractivity
90.66
TPSA
0.0000
LogP / Solubility
WLOGP
3.71
MLOGP
3.27
XLogP3
3.71
Consensus LogP
3.56
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
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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