CAS RN: 17049-49-9
n-Octylmagnesium Bromide (ca. 22% in Tetrahydrofuran, ca. 1mol/L)
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTO0240
17049-49-9 / magnesium;octane;bromide
Basic Information
CAS
17049-49-9
Multi CAS
No
Molecular Formula
C8H17BrMg
Molecular Weight
217.430000
Exact Mass
216.036400
SMILES
CCCCCCC[CH2-].[Mg+2].[Br-]
InChI
InChI=1S/C8H17.BrH.Mg/c1-3-5-7-8-6-4-2;;/h1,3-8H2,2H3;1H;/q-1;;+2/p-1
InChIKey
IOOQQIVFCFWSIU-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.88
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
44.49
TPSA
0.0000
LogP / Solubility
WLOGP
-0.2
MLOGP
-0.17
XLogP3
-0.2
Consensus LogP
-0.19
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
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)
-4.19
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)
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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