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CAS 225916-39-2 2-(4-FLUOROPHENYL)-5,5-DIMETHYL-1,3,2-DIOXABORINANE molecular structure lightbox
CAS RN: 225916-39-2

2-(4-FLUOROPHENYL)-5,5-DIMETHYL-1,3,2-DIOXABORINANE

  • Product code: SSC-110388
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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 225916-39-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

225916-39-2 / 2-(4-fluorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane

Standard CAS: 225916-39-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
225916-39-2
Multi CAS
No
Molecular Formula
C11H14BFO2
Molecular Weight
208.040000
Exact Mass
208.107088
SMILES
B1(OCC(CO1)(C)C)C2=CC=C(C=C2)F
InChI
InChI=1S/C11H14BFO2/c1-11(2)7-14-12(15-8-11)9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3
InChIKey
GWWSSPCPSWVJRZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
57.47
TPSA
18.46

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
1.59
Consensus LogP
1.53
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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