[email protected]
CAS 2096340-30-4 4-Fluoro-2-[(4-methyl-1-piperazinyl)methyl]phenylboronic Acid Pinacol Ester Dihydrochloride molecular structure lightbox
CAS RN: 2096340-30-4

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

  • Product code: SSC-099440
GET A QUOTE
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
Request Bulk Quote

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 2096340-30-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2096340-30-4 / 1-[[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride

Standard CAS: 2096340-30-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096340-30-4
Multi CAS
No
Molecular Formula
C18H30BCl2FN2O2
Molecular Weight
407.200000
Exact Mass
406.176142
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)F)CN3CCN(CC3)C.Cl.Cl
InChI
InChI=1S/C18H28BFN2O2.2ClH/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;2*1H
InChIKey
MTLWKRZFUAKBTM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
109.39
TPSA
24.94

LogP / Solubility

WLOGP
2.72
MLOGP
2.41
XLogP3
2.72
Consensus LogP
2.62
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
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
Yes
Log Kp (skin permeation)
-3.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us