CAS RN: 1610698-55-9
4-((4-Methylpyridin-2-yl)carbamoyl)phenylboronic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250220 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: LINM929450
1610698-55-9 / [4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]boronic acid
Basic Information
CAS
1610698-55-9
Multi CAS
No
Molecular Formula
C13H13BN2O3
Molecular Weight
256.070000
Exact Mass
256.101922
SMILES
B(C1=CC=C(C=C1)C(=O)NC2=NC=CC(=C2)C)(O)O
InChI
InChI=1S/C13H13BN2O3/c1-9-6-7-15-12(8-9)16-13(17)10-2-4-11(5-3-10)14(18)19/h2-8,18-19H,1H3,(H,15,16,17)
InChIKey
VEGUCKNYFZFHQU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
73.19
TPSA
82.45
LogP / Solubility
WLOGP
0.32
MLOGP
0.29
XLogP3
0.32
Consensus LogP
0.31
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.05
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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