CAS RN: 1129541-03-2
4-(3-fluoro-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)Morpholine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250810 | 250mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1129541-03-2
- Purity/Analytical Methods: >99.0%
1129541-03-2 / 4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
4-(3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)morpholine | 3-Fluoro-5-(morpholino)phenylboronic acid pinacol ester | MFCD22570784
Basic Information
CAS
1129541-03-2
Multi CAS
No
Molecular Formula
C16H23BFNO3
Molecular Weight
307.200000
Exact Mass
307.175502
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)F)N3CCOCC3
InChI
InChI=1S/C16H23BFNO3/c1-15(2)16(3,4)22-17(21-15)12-9-13(18)11-14(10-12)19-5-7-20-8-6-19/h9-11H,5-8H2,1-4H3
InChIKey
RTEFOWFSMDQVNH-UHFFFAOYSA-N
Synonyms
4-(3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)morpholine
3-Fluoro-5-(morpholino)phenylboronic acid pinacol ester
MFCD22570784
4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
SCHEMBL3758794
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
85.15
TPSA
30.93
LogP / Solubility
WLOGP
1.96
MLOGP
1.74
XLogP3
1.96
Consensus LogP
1.89
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
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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