CAS RN: 944591-57-5
4-(4-MORPHOLINOMETHYL)-PHENYLBORONIC ACID PINACOL ESTER HYDROCHLORIDE
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.20251210 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS944591-57-5
- Purity/Analytical Methods: >99.0%
944591-57-5 / 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride
Basic Information
CAS
944591-57-5
Multi CAS
No
Molecular Formula
C17H27BCLNO3
Molecular Weight
339.700000
Exact Mass
339.177252
InChI
InChI=1S/C17H26BNO3.ClH/c1-16(2)17(3,4)22-18(21-16)15-7-5-14(6-8-15)13-19-9-11-20-12-10-19;/h5-8H,9-13H2,1-4H3;1H
InChIKey
XUHPRNOSIRFDFA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
95.5
TPSA
30.93
LogP / Solubility
WLOGP
2.24
MLOGP
1.99
XLogP3
2.24
Consensus LogP
2.16
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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