CAS RN: 568581-08-8
(4-((pyridin-2-ylamino)methyl)phenyl)boronic acid
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.20260701 | 250mg | In stock | Shanghai | Inquiry |
- Product code: LINP907279
568581-08-8 / [4-[(pyridin-2-ylamino)methyl]phenyl]boronic acid
Basic Information
CAS
568581-08-8
Multi CAS
No
Molecular Formula
BC12H13N2O2
Molecular Weight
228.060000
Exact Mass
228.107008
InChI
InChI=1S/C12H13BN2O2/c16-13(17)11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h1-8,16-17H,9H2,(H,14,15)
InChIKey
DBKSJHGXZQAIMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
67.83
TPSA
65.38
LogP / Solubility
WLOGP
0.37
MLOGP
0.33
XLogP3
0.37
Consensus LogP
0.36
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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