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CAS 2096340-33-7 4-Fluoro-2-(morpholinomethyl)phenylboronic Acid Pinacol Ester molecular structure lightbox
CAS RN: 2096340-33-7

4-Fluoro-2-(morpholinomethyl)phenylboronic Acid Pinacol Ester

  • Product code: SSC-099441
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2096340-33-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2096340-33-7 / 4-[[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine

Standard CAS: 2096340-33-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096340-33-7
Multi CAS
No
Molecular Formula
C17H25BFNO3
Molecular Weight
321.200000
Exact Mass
321.191152
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)F)CN3CCOCC3
InChI
InChI=1S/C17H25BFNO3/c1-16(2)17(3,4)23-18(22-16)15-6-5-14(19)11-13(15)12-20-7-9-21-10-8-20/h5-6,11H,7-10,12H2,1-4H3
InChIKey
BUXFUVTYXQTWAG-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
Molar refractivity
88.21
TPSA
30.93

LogP / Solubility

WLOGP
1.96
MLOGP
1.74
XLogP3
1.96
Consensus LogP
1.89
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-3.29

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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