CAS RN: 134640-85-0
2,3-DIMETHYLPHENYLMAGNESIUM BROMIDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS134640-85-0
- Purity/Analytical Methods: >99.0%
134640-85-0 / magnesium;1,2-dimethylbenzene-6-ide;bromide
Basic Information
CAS
134640-85-0
Multi CAS
No
Molecular Formula
C8H9BrMg
Molecular Weight
209.370000
Exact Mass
207.973800
SMILES
CC1=CC=C[C-]=C1C.[Mg+2].[Br-]
InChI
InChI=1S/C8H9.BrH.Mg/c1-7-5-3-4-6-8(7)2;;/h3-5H,1-2H3;1H;/q-1;;+2/p-1
InChIKey
PJYPCKZZTIAODG-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
2
Molar refractivity
40.51
TPSA
0.0000
LogP / Solubility
WLOGP
-1.27
MLOGP
-1.12
XLogP3
-1.27
Consensus LogP
-1.22
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-0.36
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.04
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)
-4.9
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]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501
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