CAS RN: 13125-66-1
Heptylmagnesium Bromide (21% in Tetrahydrofuran, ca. 1mol/L)
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: ICTH0822
13125-66-1 / magnesium;heptane;bromide
Basic Information
CAS
13125-66-1
Multi CAS
No
Molecular Formula
C7H15BrMg
Molecular Weight
203.400000
Exact Mass
202.020750
SMILES
CCCCCC[CH2-].[Mg+2].[Br-]
InChI
InChI=1S/C7H15.BrH.Mg/c1-3-5-7-6-4-2;;/h1,3-7H2,2H3;1H;/q-1;;+2/p-1
InChIKey
GRYDGXUVWLGHPL-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
39.87
TPSA
0.0000
LogP / Solubility
WLOGP
-0.59
MLOGP
-0.52
XLogP3
-0.59
Consensus LogP
-0.57
Log S (ESOL)
-0.47
Class (ESOL)
Very soluble
Log S (Ali)
-0.8
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.98
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.38
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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