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CAS 1876473-43-6 (2-FLUORO-3-(METHYLSULFONYL)PHENYL)BORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 1876473-43-6

(2-FLUORO-3-(METHYLSULFONYL)PHENYL)BORONIC ACID PINACOL ESTER

  • Product code: SSC-087215
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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: 0.25g
  • 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 1876473-43-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Hong Kong Inquiry

1876473-43-6 / 2-(2-fluoro-3-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1876473-43-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1876473-43-6
Multi CAS
No
Molecular Formula
C13H18BFO4S
Molecular Weight
300.200000
Exact Mass
300.100289
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)S(=O)(=O)C)F
InChI
InChI=1S/C13H18BFO4S/c1-12(2)13(3,4)19-14(18-12)9-7-6-8-10(11(9)15)20(5,16)17/h6-8H,1-5H3
InChIKey
QUQPDPXFWOBQAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
75.23
TPSA
52.6

LogP / Solubility

WLOGP
1.53
MLOGP
1.36
XLogP3
1.53
Consensus LogP
1.47
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.47

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
1.5

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