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CAS 1469440-25-2 4-{[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1λ-thiomorpholine-1,1-dione molecular structure lightbox
CAS RN: 1469440-25-2

4-{[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1λ-thiomorpholine-1,1-dione

  • Product code: SSC-057808
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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: ＞97%
  • 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 1469440-25-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1469440-25-2 / 4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide

Standard CAS: 1469440-25-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1469440-25-2
Multi CAS
No
Molecular Formula
C17H25BFNO4S
Molecular Weight
369.300000
Exact Mass
369.158138
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)CN3CCS(=O)(=O)CC3)F
InChI
InChI=1S/C17H25BFNO4S/c1-16(2)17(3,4)24-18(23-16)14-6-5-13(11-15(14)19)12-20-7-9-25(21,22)10-8-20/h5-6,11H,7-10,12H2,1-4H3
InChIKey
OGTBAZGVNKAHSD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
96.05
TPSA
55.84

LogP / Solubility

WLOGP
1.36
MLOGP
1.21
XLogP3
1.36
Consensus LogP
1.31
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-4.01

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

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