CAS RN: 18620-04-7
4-THIOANISOLEMAGNESIUM BROMIDE
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS18620-04-7
- Purity/Analytical Methods: >99.0%
18620-04-7 / magnesium;methylsulfanylbenzene;bromide
Basic Information
CAS
18620-04-7
Multi CAS
No
Molecular Formula
C7H7BrMgS
Molecular Weight
227.410000
Exact Mass
225.930230
SMILES
CSC1=CC=[C-]C=C1.[Mg+2].[Br-]
InChI
InChI=1S/C7H7S.BrH.Mg/c1-8-7-5-3-2-4-6-7;;/h3-6H,1H3;1H;/q-1;;+2/p-1
InChIKey
RIHHDNYCTKOKAZ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
42.81
TPSA
25.3000
LogP / Solubility
WLOGP
-1.17
MLOGP
-1.02
XLogP3
-1.17
Consensus LogP
-1.12
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-0.58
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.29
Class (SILICOS-IT)
Very 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)
-4.94
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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