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CAS 2096340-29-1 4-Fluoro-2-[(4-methyl-1-piperazinyl)methyl]phenylboronic Acid Pinacol Ester molecular structure lightbox
CAS RN: 2096340-29-1

4-Fluoro-2-[(4-methyl-1-piperazinyl)methyl]phenylboronic Acid Pinacol Ester

  • Product code: SSC-099439
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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: 0.1g, 0.25g, 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 2096340-29-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2096340-29-1 / 1-[[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine

Standard CAS: 2096340-29-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096340-29-1
Multi CAS
No
Molecular Formula
C18H28BFN2O2
Molecular Weight
334.200000
Exact Mass
334.222787
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)F)CN3CCN(CC3)C
InChI
InChI=1S/C18H28BFN2O2/c1-17(2)18(3,4)24-19(23-17)16-7-6-15(20)12-14(16)13-22-10-8-21(5)9-11-22/h6-7,12H,8-11,13H2,1-5H3
InChIKey
MWUIDDSJZGGFHS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
94.89
TPSA
24.94

LogP / Solubility

WLOGP
1.87
MLOGP
1.66
XLogP3
1.87
Consensus LogP
1.8
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-3.43

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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