![CAS 1416252-21-5 Boronic acid, B-[4-(4-formylphenoxy)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1416252-21-5.gif)
CAS RN: 1416252-21-5
Boronic acid, B-[4-(4-formylphenoxy)phenyl]-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260224 | 50mg / 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1416252-21-5
- Purity/Analytical Methods: >99.0%
1416252-21-5 / [4-(4-formylphenoxy)phenyl]boronic acid
Basic Information
CAS
1416252-21-5
Multi CAS
No
Molecular Formula
C13H11BO4
Molecular Weight
242.040000
Exact Mass
242.075039
SMILES
B(C1=CC=C(C=C1)OC2=CC=C(C=C2)C=O)(O)O
InChI
InChI=1S/C13H11BO4/c15-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)14(16)17/h1-9,16-17H
InChIKey
XEBLMRMYVGRDAD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
68.17
TPSA
66.76
LogP / Solubility
WLOGP
0.97
MLOGP
0.86
XLogP3
0.97
Consensus LogP
0.93
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately 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)
-3.51
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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