CAS RN: 1075719-83-3
2-(3-Ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1075719-83-3
- Purity/Analytical Methods: >99.0%
1075719-83-3 / 2-(3-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(3-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | MFCD18734472 | 3-Ethylphenylboronic acid pinacol ester
Basic Information
CAS
1075719-83-3
Multi CAS
Yes
Molecular Formula
C14H21BO2
Molecular Weight
232.130000
Exact Mass
232.163460
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CC
InChI
InChI=1S/C14H21BO2/c1-6-11-8-7-9-12(10-11)15-16-13(2,3)14(4,5)17-15/h7-10H,6H2,1-5H3
InChIKey
HGQJLAFYLXBEMB-UHFFFAOYSA-N
Synonyms
2-(3-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
MFCD18734472
3-Ethylphenylboronic acid pinacol ester
SCHEMBL18332737
SCHEMBL28626704
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
71.54
TPSA
18.46
LogP / Solubility
WLOGP
2.55
MLOGP
2.25
XLogP3
2.55
Consensus LogP
2.45
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.33
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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