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CAS 1408088-34-5 1-(2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-4-methylpiperazine molecular structure lightbox
CAS RN: 1408088-34-5

1-(2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-4-methylpiperazine

  • Product code: SSC-051377
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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 1408088-34-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1408088-34-5 / 1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpiperazine

Standard CAS: 1408088-34-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1408088-34-5
Multi CAS
No
Molecular Formula
C17H26BFN2O2
Molecular Weight
320.200000
Exact Mass
320.207136
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)N3CCN(CC3)C)F
InChI
InChI=1S/C17H26BFN2O2/c1-16(2)17(3,4)23-18(22-16)13-6-7-15(14(19)12-13)21-10-8-20(5)9-11-21/h6-7,12H,8-11H2,1-5H3
InChIKey
RFECQDXNBWGCRR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
91.83
TPSA
24.94

LogP / Solubility

WLOGP
1.88
MLOGP
1.67
XLogP3
1.88
Consensus LogP
1.81
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-3.34

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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