CAS RN: 1651220-48-2
2-Isobutylphenylboronic acid
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.20260201 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1651220-48-2
- Purity/Analytical Methods: >99.0%
1651220-48-2 / [2-(2-methylpropyl)phenyl]boronic acid
Basic Information
CAS
1651220-48-2
Multi CAS
No
Molecular Formula
C10H15BO2
Molecular Weight
178.040000
Exact Mass
178.116510
SMILES
B(C1=CC=CC=C1CC(C)C)(O)O
InChI
InChI=1S/C10H15BO2/c1-8(2)7-9-5-3-4-6-10(9)11(12)13/h3-6,8,12-13H,7H2,1-2H3
InChIKey
RKHGTDJJQAVFBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
54.81
TPSA
40.46
LogP / Solubility
WLOGP
0.56
MLOGP
0.49
XLogP3
0.56
Consensus LogP
0.54
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
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)
-3.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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