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CAS 2121513-59-3 3,6-Difluoro-2-methoxyphenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 2121513-59-3

3,6-Difluoro-2-methoxyphenylboronic acid pinacol ester

  • Product code: SSC-101341
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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 2121513-59-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2121513-59-3 / 2-(3,6-difluoro-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 2121513-59-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2121513-59-3
Multi CAS
No
Molecular Formula
C13H17BF2O3
Molecular Weight
270.080000
Exact Mass
270.123881
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2OC)F)F
InChI
InChI=1S/C13H17BF2O3/c1-12(2)13(3,4)19-14(18-12)10-8(15)6-7-9(16)11(10)17-5/h6-7H,1-5H3
InChIKey
IDNLFNNFSZMWGW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
68.63
TPSA
27.69

LogP / Solubility

WLOGP
2.27
MLOGP
2.01
XLogP3
2.27
Consensus LogP
2.18
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.75

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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