![CAS 2246632-59-5 4,4,5,5-tetramethyl-2-3-[(2-methylphenoxy)methyl]phenyl-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/2246632-59-5.png)
CAS RN: 2246632-59-5
4,4,5,5-tetramethyl-2-3-[(2-methylphenoxy)methyl]phenyl-1,3,2-dioxaborolane
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.20260323 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINT908629
2246632-59-5 / 4,4,5,5-tetramethyl-2-[3-[(2-methylphenoxy)methyl]phenyl]-1,3,2-dioxaborolane
Basic Information
CAS
2246632-59-5
Multi CAS
No
Molecular Formula
C20H25BO3
Molecular Weight
324.200000
Exact Mass
324.189675
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)COC3=CC=CC=C3C
InChI
InChI=1S/C20H25BO3/c1-15-9-6-7-12-18(15)22-14-16-10-8-11-17(13-16)21-23-19(2,3)20(4,5)24-21/h6-13H,14H2,1-5H3
InChIKey
INJZJGPJFDRBAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
97.67
TPSA
27.69
LogP / Solubility
WLOGP
3.87
MLOGP
3.42
XLogP3
3.87
Consensus LogP
3.72
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 1359740-26-3 4,4-[[2-[[3-(4-Carboxyphenoxy)-2,2-bis[(4-carboxyphenoxy)methyl]propoxy]methyl]-2-[(4-carboxyphenoxy)methyl]-1,3-propanediyl]bis(oxy)]bis[benzoic acid] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1359740-26-3.png)
