![CAS 1228458-46-5 Boronic acid, B-[4′-(1,1-dimethylethyl)[1,1′-biphenyl]-2-yl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1228458-46-5.gif)
CAS RN: 1228458-46-5
Boronic acid, B-[4′-(1,1-dimethylethyl)[1,1′-biphenyl]-2-yl]-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1228458-46-5
- Purity/Analytical Methods: >99.0%
1228458-46-5 / [2-(4-tert-butylphenyl)phenyl]boronic acid
Basic Information
CAS
1228458-46-5
Multi CAS
No
Molecular Formula
C16H19BO2
Molecular Weight
254.100000
Exact Mass
254.147810
SMILES
B(C1=CC=CC=C1C2=CC=C(C=C2)C(C)(C)C)(O)O
InChI
InChI=1S/C16H19BO2/c1-16(2,3)13-10-8-12(9-11-13)14-6-4-5-7-15(14)17(18)19/h4-11,18-19H,1-3H3
InChIKey
MHASLDKIIDDISL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
80.4
TPSA
40.46
LogP / Solubility
WLOGP
2.33
MLOGP
2.06
XLogP3
2.33
Consensus LogP
2.24
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
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
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