![CAS 1421341-09-4 2-tert-Butoxy-5-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)-pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1421341-09-4.gif)
CAS RN: 1421341-09-4
2-tert-Butoxy-5-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)-pyridine
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS1421341-09-4
- Purity/Analytical Methods: >99.0%
1421341-09-4 / 2-[(2-methylpropan-2-yl)oxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Basic Information
CAS
1421341-09-4
Multi CAS
No
Molecular Formula
C15H24BNO3
Molecular Weight
277.170000
Exact Mass
277.184924
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)OC(C)(C)C
InChI
InChI=1S/C15H24BNO3/c1-13(2,3)18-12-9-8-11(10-17-12)16-19-14(4,5)15(6,7)20-16/h8-10H,1-7H3
InChIKey
YZEZMUBXDJRPGH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
80.33
TPSA
40.58
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
2.56
Consensus LogP
2.46
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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