![CAS 2171558-33-9 1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-[(1E)-2-(2-methyl[1,1′-biphenyl]-3-yl)ethenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2171558-33-9.png)
CAS RN: 2171558-33-9
1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-[(1E)-2-(2-methyl[1,1′-biphenyl]-3-yl)ethenyl]-
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.20251211 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2171558-33-9
- Purity/Analytical Methods: >99.0%
2171558-33-9 / 4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane
Basic Information
CAS
2171558-33-9
Multi CAS
No
Molecular Formula
C21H25BO2
Molecular Weight
320.200000
Exact Mass
320.194760
SMILES
B1(OC(C(O1)(C)C)(C)C)/C=C/C2=C(C(=CC=C2)C3=CC=CC=C3)C
InChI
InChI=1S/C21H25BO2/c1-16-17(12-9-13-19(16)18-10-7-6-8-11-18)14-15-22-23-20(2,3)21(4,5)24-22/h6-15H,1-5H3/b15-14+
InChIKey
CYTUGYGWEZWHEJ-CCEZHUSRSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
101.73
TPSA
18.46
LogP / Solubility
WLOGP
5.31
MLOGP
4.68
XLogP3
5.31
Consensus LogP
5.1
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.51
Class (SILICOS-IT)
Insoluble
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)
-0.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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