CAS RN: 1221823-69-3
4-(1-Hydroxy-1-phenyl)methylphenylboronic 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.20260530 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1221823-69-3
- Purity/Analytical Methods: >99.0%
1221823-69-3 / [4-[hydroxy(phenyl)methyl]phenyl]boronic acid
Basic Information
CAS
1221823-69-3
Multi CAS
No
Molecular Formula
C13H13BO3
Molecular Weight
228.050000
Exact Mass
228.095774
SMILES
B(C1=CC=C(C=C1)C(C2=CC=CC=C2)O)(O)O
InChI
InChI=1S/C13H13BO3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9,13,15-17H
InChIKey
KZDVEVNHPYZAEI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
66.77
TPSA
60.69
LogP / Solubility
WLOGP
0.45
MLOGP
0.4
XLogP3
0.45
Consensus LogP
0.43
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
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)
-3.79
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
2
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