CAS RN: 957034-72-9
methyl 3-(3-boronobenzoylamino)propionate
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.20260330 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS957034-72-9
- Purity/Analytical Methods: >99.0%
957034-72-9 / [3-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]boronic acid
Basic Information
CAS
957034-72-9
Multi CAS
No
Molecular Formula
BC11H14NO5
Molecular Weight
251.050000
Exact Mass
251.096503
InChI
InChI=1S/C11H14BNO5/c1-18-10(14)5-6-13-11(15)8-3-2-4-9(7-8)12(16)17/h2-4,7,16-17H,5-6H2,1H3,(H,13,15)
InChIKey
HOSNWHARMRFHGM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
65.23
TPSA
95.86
LogP / Solubility
WLOGP
-1.34
MLOGP
-1.17
XLogP3
-1.34
Consensus LogP
-1.28
Log S (ESOL)
-0.47
Class (ESOL)
Very soluble
Log S (Ali)
-0.65
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.78
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)
-5.2
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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