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CAS 216393-57-6 3,5-DIFLUOROBENZENEBORONIC ACID NEOPENTYL GLYCOL CYCLIC ESTER molecular structure lightbox
CAS RN: 216393-57-6

3,5-DIFLUOROBENZENEBORONIC ACID NEOPENTYL GLYCOL CYCLIC ESTER

  • Product code: SSC-103679
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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 216393-57-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

216393-57-6 / 2-(3,5-difluorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane

Standard CAS: 216393-57-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216393-57-6
Multi CAS
No
Molecular Formula
C11H13BF2O2
Molecular Weight
226.030000
Exact Mass
226.097666
SMILES
B1(OCC(CO1)(C)C)C2=CC(=CC(=C2)F)F
InChI
InChI=1S/C11H13BF2O2/c1-11(2)6-15-12(16-7-11)8-3-9(13)5-10(14)4-8/h3-5H,6-7H2,1-2H3
InChIKey
OLHRAEPCGZMMTI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
57.43
TPSA
18.46

LogP / Solubility

WLOGP
1.73
MLOGP
1.53
XLogP3
1.73
Consensus LogP
1.66
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.87

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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