CAS RN: 68162-47-0
4-(Bromomethyl)phenylboronic acid
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9 package records8 with current stock4 grade groups
- Product code: starshine_CAS68162-47-0
- Purity/Analytical Methods: >99.0%
68162-47-0 / [4-(bromomethyl)phenyl]boronic acid
Basic Information
CAS
68162-47-0
Multi CAS
No
Molecular Formula
C7H8BBRO2
Molecular Weight
214.850000
Exact Mass
213.980070
InChI
InChI=1S/C7H8BBrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,10-11H,5H2
InChIKey
PDNOURKEZJZJNZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.9
TPSA
40.46
LogP / Solubility
WLOGP
0.26
MLOGP
0.23
XLogP3
0.26
Consensus LogP
0.25
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
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)
-3.85
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
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