![CAS 2246691-80-3 2-methoxy-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/2246691-80-3.png)
CAS RN: 2246691-80-3
2-methoxy-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250611 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINN908658
2246691-80-3 / 2-methoxy-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
Basic Information
CAS
2246691-80-3
Multi CAS
No
Molecular Formula
C16H24BNO4
Molecular Weight
305.200000
Exact Mass
305.179838
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)NC(=O)COC)C
InChI
InChI=1S/C16H24BNO4/c1-11-9-12(7-8-13(11)18-14(19)10-20-6)17-21-15(2,3)16(4,5)22-17/h7-9H,10H2,1-6H3,(H,18,19)
InChIKey
HIVGMYHVIUGLJK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
87.4
TPSA
56.79
LogP / Solubility
WLOGP
1.88
MLOGP
1.67
XLogP3
1.88
Consensus LogP
1.81
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25
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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