CAS RN: 1346809-48-0
2-(methylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile
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- Product code: starshine_CAS1346809-48-0
- Purity/Analytical Methods: >99.0%
1346809-48-0 / 2-(methylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
Basic Information
CAS
1346809-48-0
Multi CAS
No
Molecular Formula
C13H18BN3O2
Molecular Weight
259.110000
Exact Mass
259.149207
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)NC)C#N
InChI
InChI=1S/C13H18BN3O2/c1-12(2)13(3,4)19-14(18-12)10-6-9(7-15)11(16-5)17-8-10/h6,8H,1-5H3,(H,16,17)
InChIKey
GEGXZWJZOPSEMJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
74.21
TPSA
67.17
LogP / Solubility
WLOGP
1.29
MLOGP
1.15
XLogP3
1.29
Consensus LogP
1.24
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately 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)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 1346809-61-7 7H-Pyrrolo[3,4-b]pyridin-7-one, 3-broMo-5,6-dihydro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1346809-61-7.gif)
