![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)
CAS RN: 850568-19-3
4-[(3-ETHOXY-3-OXOPROPYL)CARBAMOYL]BENZENEBORONIC 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.20260412 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS850568-19-3
- Purity/Analytical Methods: >99.0%
850568-19-3 / [4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]boronic acid
Basic Information
CAS
850568-19-3
Multi CAS
No
Molecular Formula
BC12H16NO5
Molecular Weight
265.070000
Exact Mass
265.112153
InChI
InChI=1S/C12H16BNO5/c1-2-19-11(15)7-8-14-12(16)9-3-5-10(6-4-9)13(17)18/h3-6,17-18H,2,7-8H2,1H3,(H,14,16)
InChIKey
KXZXCGXIKIEDCR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
69.85
TPSA
95.86
LogP / Solubility
WLOGP
-0.95
MLOGP
-0.83
XLogP3
-0.95
Consensus LogP
-0.91
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
Class (SILICOS-IT)
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)
-5.01
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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