CAS RN: 179526-96-6
4-chloro-2′-boric acid biphenyl
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250402 | 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS179526-96-6
- Purity/Analytical Methods: >99.0%
179526-96-6 / [2-(4-chlorophenyl)phenyl]boronic acid
Basic Information
CAS
179526-96-6
Multi CAS
No
Molecular Formula
C12H10BClO2
Molecular Weight
232.470000
Exact Mass
232.046237
SMILES
B(C1=CC=CC=C1C2=CC=C(C=C2)Cl)(O)O
InChI
InChI=1S/C12H10BClO2/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(15)16/h1-8,15-16H
InChIKey
LCCGSMWCUQMFQF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
66.71
TPSA
40.46
LogP / Solubility
WLOGP
1.69
MLOGP
1.49
XLogP3
1.69
Consensus LogP
1.62
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94
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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