CAS RN: 627525-99-9
2-(3-Ethenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Product Availability
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- Product code: starshine_CAS627525-99-9
- Purity/Analytical Methods: >99.0%
627525-99-9 / 2-(3-ethenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
627525-99-9
Multi CAS
Yes
Molecular Formula
BC14H19O2
Molecular Weight
230.110000
Exact Mass
230.147810
InChI
InChI=1S/C14H19BO2/c1-6-11-8-7-9-12(10-11)15-16-13(2,3)14(4,5)17-15/h6-10H,1H2,2-5H3
InChIKey
BXAMYNCWLIRUPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
72.25
TPSA
18.46
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
2.63
Consensus LogP
2.53
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly 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)
-2.26
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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![CAS 627526-56-1 2-(3-CYCLOPROPYLPHENYL)-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/627526-56-1.gif)