CAS RN: 2225179-08-6
2-Cyano-4-morpholinophenylboronic 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.20260421 | 10mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2225179-08-6
- Purity/Analytical Methods: >99.0%
2225179-08-6 / (2-cyano-4-morpholin-4-ylphenyl)boronic acid
Basic Information
CAS
2225179-08-6
Multi CAS
No
Molecular Formula
C11H13BN2O3
Molecular Weight
232.050000
Exact Mass
232.101922
SMILES
B(C1=C(C=C(C=C1)N2CCOCC2)C#N)(O)O
InChI
InChI=1S/C11H13BN2O3/c13-8-9-7-10(1-2-11(9)12(15)16)14-3-5-17-6-4-14/h1-2,7,15-16H,3-6H2
InChIKey
KRXOZNCWIYGKAI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
64.01
TPSA
76.72
LogP / Solubility
WLOGP
-0.93
MLOGP
-0.81
XLogP3
-0.93
Consensus LogP
-0.89
Log S (ESOL)
-0.82
Class (ESOL)
Very soluble
Log S (Ali)
-0.79
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.64
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.79
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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