CAS RN: 2225180-00-5
(6-CYANO-2-METHYLPYRIDIN-3-YL)BORONIC 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.20251218 | 5mg / 25mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2225180-00-5
- Purity/Analytical Methods: >99.0%
2225180-00-5 / (6-cyano-2-methyl-3-pyridinyl)boronic acid
Basic Information
CAS
2225180-00-5
Multi CAS
No
Molecular Formula
C7H7BN2O2
Molecular Weight
161.960000
Exact Mass
162.060058
SMILES
B(C1=C(N=C(C=C1)C#N)C)(O)O
InChI
InChI=1S/C7H7BN2O2/c1-5-7(8(11)12)3-2-6(4-9)10-5/h2-3,11-12H,1H3
InChIKey
LVULONDIXVUBGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
43.51
TPSA
77.14
LogP / Solubility
WLOGP
-1.06
MLOGP
-0.94
XLogP3
-1.06
Consensus LogP
-1.02
Log S (ESOL)
-0.48
Class (ESOL)
Very soluble
Log S (Ali)
-0.12
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.05
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-4.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 2225708-89-2 4,9-Dibromo-2,7-di(2,5,8,11,14,17,20-heptaoxadocosan-22-yl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2225708-89-2.gif)
