CAS RN: 850568-16-0
4-(2-CYANOETHYLAMINOCARBONYL)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.20260621 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS850568-16-0
- Purity/Analytical Methods: >99.0%
850568-16-0 / [4-(2-cyanoethylcarbamoyl)phenyl]boronic acid
Basic Information
CAS
850568-16-0
Multi CAS
No
Molecular Formula
BC10H11N2O3
Molecular Weight
218.020000
Exact Mass
218.086272
InChI
InChI=1S/C10H11BN2O3/c12-6-1-7-13-10(14)8-2-4-9(5-3-8)11(15)16/h2-5,15-16H,1,7H2,(H,13,14)
InChIKey
QIZJQVHZGULPAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
58.83
TPSA
93.35
LogP / Solubility
WLOGP
-0.99
MLOGP
-0.87
XLogP3
-0.99
Consensus LogP
-0.95
Log S (ESOL)
-0.58
Class (ESOL)
Very soluble
Log S (Ali)
-0.63
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.74
Class (SILICOS-IT)
Very 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)
-4.75
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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![CAS 850568-19-3 4-[(3-ETHOXY-3-OXOPROPYL)CARBAMOYL]BENZENEBORONIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/850568-19-3.gif)
