CAS RN: 1218790-03-4
N-tert-butyl-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)nicotinaMide
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.20260523 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1218790-03-4
- Purity/Analytical Methods: >99.0%
1218790-03-4 / N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
Basic Information
CAS
1218790-03-4
Multi CAS
No
Molecular Formula
C16H25BN2O3
Molecular Weight
304.200000
Exact Mass
304.195823
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)C(=O)NC(C)(C)C
InChI
InChI=1S/C16H25BN2O3/c1-14(2,3)19-13(20)11-8-12(10-18-9-11)17-21-15(4,5)16(6,7)22-17/h8-10H,1-7H3,(H,19,20)
InChIKey
POBNCDYVYRUCQZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
87.17
TPSA
60.45
LogP / Solubility
WLOGP
1.91
MLOGP
1.69
XLogP3
1.91
Consensus LogP
1.84
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-3.22
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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