CAS RN: 2246397-38-4
3-methyl-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperidine-1-carboxamide
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| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250921 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2246397-38-4
- Purity/Analytical Methods: >99.0%
2246397-38-4 / 3-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxamide
Basic Information
CAS
2246397-38-4
Multi CAS
No
Molecular Formula
C19H29BN2O3
Molecular Weight
344.300000
Exact Mass
344.227123
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)N3CCCC(C3)C
InChI
InChI=1S/C19H29BN2O3/c1-14-7-6-12-22(13-14)17(23)21-16-10-8-15(9-11-16)20-24-18(2,3)19(4,5)25-20/h8-11,14H,6-7,12-13H2,1-5H3,(H,21,23)
InChIKey
GAKUIGLMPHZWMG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
101.15
TPSA
50.8
LogP / Solubility
WLOGP
3.25
MLOGP
2.88
XLogP3
3.25
Consensus LogP
3.13
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
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
3
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![CAS 2246556-84-1 tert-Butyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2246556-84-1.gif)
