CAS RN: 120186-59-6
4-BENZYLOXYPHENYL MAGNESIUM BROMIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250317 | 100ml | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS120186-59-6
- Purity/Analytical Methods: >99.0%
120186-59-6 / magnesium;phenylmethoxybenzene;bromide
4-BENZYLOXYPHENYL MAGNESIUM BROMIDE | RefChem:518542 | 802-361-7
Basic Information
CAS
120186-59-6
Multi CAS
Yes
Molecular Formula
C13H11BrMgO
Molecular Weight
287.430000
Exact Mass
285.984370
SMILES
C1=CC=C(C=C1)COC2=CC=[C-]C=C2.[Mg+2].[Br-]
InChI
InChI=1S/C13H11O.BrH.Mg/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;;/h1,3-10H,11H2;1H;/q-1;;+2/p-1
InChIKey
VMPINCGEFWWFMA-UHFFFAOYSA-M
Synonyms
4-BENZYLOXYPHENYL MAGNESIUM BROMIDE
RefChem:518542
802-361-7
4-benzyloxyphenylmagnesium bromide
Magnesium, bromo[4-(phenylmethoxy)phenyl]-
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
61.81
TPSA
9.23
LogP / Solubility
WLOGP
-0.31
MLOGP
-0.26
XLogP3
-0.31
Consensus LogP
-0.29
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
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)
-4.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Corrosive
Signal
Danger
GHS Hazard Statements
H261 (100%): In contact with water releases flammable gas [Danger Substances and mixtures which in contact with water, emit flammable gases]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P231+P232, P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P402+P404, P405, and P501
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