CAS RN: 62673-31-8
Benzylzinc bromide, 0.5M in THF
Product Availability
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3 package records1 with current stock1 grade group
- Product code: LINB920256
62673-31-8 / bromozinc(1+);methanidylbenzene
Basic Information
CAS
62673-31-8
Multi CAS
Yes
Molecular Formula
C7H7BRZN
Molecular Weight
236.400000
Exact Mass
233.902250
InChI
InChI=1S/C7H7.BrH.Zn/c1-7-5-3-2-4-6-7;;/h2-6H,1H2;1H;/q-1;;+2/p-1
InChIKey
WRSWIWOVJBYZAW-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
39.83
TPSA
0.0000
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
2.71
Consensus LogP
2.6
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-2.24
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
