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CAS 1309982-34-0 5-FLUORO-3-NITROPYRIDINE-2-BORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 1309982-34-0

5-FLUORO-3-NITROPYRIDINE-2-BORONIC ACID PINACOL ESTER

  • Product code: SSC-037589
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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 1309982-34-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1309982-34-0 / 5-fluoro-3-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Standard CAS: 1309982-34-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1309982-34-0
Multi CAS
No
Molecular Formula
C11H14BFN2O4
Molecular Weight
268.050000
Exact Mass
268.103065
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=N2)F)[N+](=O)[O-]
InChI
InChI=1S/C11H14BFN2O4/c1-10(2)11(3,4)19-12(18-10)9-8(15(16)17)5-7(13)6-14-9/h5-6H,1-4H3
InChIKey
GDEKBKYIHZPOFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
66.57
TPSA
74.49

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
1.43
Consensus LogP
1.37
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-3.34

Drug-likeness / Medicinal Chemistry

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

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