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CAS 1003298-73-4 4-Cyano-3,5-difluorobenzeneboronic acid pinacol ester molecular structure lightbox
CAS RN: 1003298-73-4

4-Cyano-3,5-difluorobenzeneboronic acid pinacol ester

  • Product code: SSC-000835
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g, 5g, 10g
  • Available purity: ≥97%
  • Inventory rows with stock: 10
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1003298-73-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 3 In Stock Hong Kong Inquiry
0.1g ≥97% 2 In Stock Hong Kong Inquiry
0.25g ≥97% 2 In Stock Shenzhen Inquiry
0.1g -- 1 In Stock Shenzhen Inquiry
0.25g -- 1 In Stock Hong Kong Inquiry
1g -- 1 In Stock Shenzhen Inquiry
5g -- 1 In Stock Shenzhen Inquiry
5g ≥97% 1 In Stock Shenzhen Inquiry
10g -- 1 In Stock Beijing Inquiry
10g ≥97% 1 In Stock Shanghai Inquiry

1003298-73-4 / 2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2,6-Difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile | MFCD22419275 | 2,6-Difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-benzonitrile

Standard CAS: 1003298-73-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1003298-73-4
Multi CAS
No
Molecular Formula
C13H14BF2NO2
Molecular Weight
265.070000
Exact Mass
265.108565
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C(=C2)F)C#N)F
InChI
InChI=1S/C13H14BF2NO2/c1-12(2)13(3,4)19-14(18-12)8-5-10(15)9(7-17)11(16)6-8/h5-6H,1-4H3
InChIKey
XYMVJTWEERDWFY-UHFFFAOYSA-N
Synonyms
2,6-Difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile MFCD22419275 2,6-Difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-benzonitrile C13H14BF2NO2 4-Cyano-3,5-difluorophenylboronic acid pinacol ester

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
66.79
TPSA
42.25

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
2.14
Consensus LogP
2.06
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

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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