CAS RN: 850589-49-0
3-CHLORO-4-(MORPHOLINE-4-CARBONYL)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.20251030 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS850589-49-0
- Purity/Analytical Methods: >99.0%
850589-49-0 / [3-chloro-4-(morpholine-4-carbonyl)phenyl]boronic acid
Basic Information
CAS
850589-49-0
Multi CAS
No
Molecular Formula
C11H13BCLNO4
Molecular Weight
269.490000
Exact Mass
269.062616
InChI
InChI=1S/C11H13BClNO4/c13-10-7-8(12(16)17)1-2-9(10)11(15)14-3-5-18-6-4-14/h1-2,7,16-17H,3-6H2
InChIKey
HPRBSCDTOODIQX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
68
TPSA
70
LogP / Solubility
WLOGP
-0.51
MLOGP
-0.44
XLogP3
-0.51
Consensus LogP
-0.49
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
Class (SILICOS-IT)
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)
-4.72
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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