![CAS 1256359-08-6 N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]butan-1-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1256359-08-6.gif)
CAS RN: 1256359-08-6
N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]butan-1-amine
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250601 | 250mg / 1g / 5g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1256359-08-6
- Purity/Analytical Methods: >99.0%
1256359-08-6 / N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butan-1-amine
Basic Information
CAS
1256359-08-6
Multi CAS
No
Molecular Formula
C17H28BNO2
Molecular Weight
289.200000
Exact Mass
289.221309
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2CNCCCC
InChI
InChI=1S/C17H28BNO2/c1-6-7-12-19-13-14-10-8-9-11-15(14)18-20-16(2,3)17(4,5)21-18/h8-11,19H,6-7,12-13H2,1-5H3
InChIKey
XOVFRODWJPFFAR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
88.77
TPSA
30.49
LogP / Solubility
WLOGP
2.88
MLOGP
2.54
XLogP3
2.88
Consensus LogP
2.77
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44
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
2.5
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