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Antibiotic and Antivirus
Structure
Organoboron
benzonitrile
2-(1,3,2-Dioxaborinan-2-yl)benzonitrile
Antibiotic and Antivirus
Chemistry
Structure
Organic Building Blocks Organometallic Reagents Boronic acids/esters
Organoboron
Aryls Nitriles Tetracycline 1,3,2-Dioxaborinane
benzonitrile
2-(1,3,2-dioxaborinan-2-yl)benzonitrile

[ CAS No. 172732-52-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 172732-52-4
Chemical Structure| 172732-52-4
Structure of 172732-52-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 172732-52-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 172732-52-4 ]

SDS Specification
Alternatived Products of [ 172732-52-4 ]
Product Citations

Product Details of [ 172732-52-4 ]

CAS No. :172732-52-4 MDL No. :MFCD04039012
Formula : C10H10BNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :REQZFVYFYAZUMG-UHFFFAOYSA-N
M.W : 187.00 Pubchem ID :3529602
Synonyms :

Calculated chemistry of [ 172732-52-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.14
TPSA : 42.25 Ų

Pharmacokinetics

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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 0.69
Log Po/w (MLOGP) : 0.2
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 0.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.829 mg/ml ; 0.00444 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 1.04 mg/ml ; 0.00557 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.273 mg/ml ; 0.00146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.65

Safety of [ 172732-52-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 172732-52-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 172732-52-4 ]

[ 172732-52-4 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 578-57-4 ]
  • [ 172732-52-4 ]
  • 2'-methoxy-[1,1'-biphenyl]-2-carbonitrile [ No CAS ]
Reference： [1]Journal of Organometallic Chemistry,2002,vol. 653,p. 269 - 278
  • 2
  • [ 106-38-7 ]
  • [ 172732-52-4 ]
  • [ 114772-53-1 ]
Reference： [1]Journal of Organometallic Chemistry,2002,vol. 653,p. 269 - 278
  • 3
  • [ 624-31-7 ]
  • [ 172732-52-4 ]
  • [ 114772-53-1 ]
Reference： [1]Journal of Organometallic Chemistry,2002,vol. 653,p. 269 - 278
[2]Organic Letters,2013,vol. 15,p. 2742 - 2745
  • 4
  • [ 576-22-7 ]
  • [ 172732-52-4 ]
  • 2',6'-dimethyl-[1,1'-biphenyl]-2-carbonitrile [ No CAS ]
Reference： [1]Journal of Organometallic Chemistry,2002,vol. 653,p. 269 - 278
  • 5
  • [ 29540-83-8 ]
  • [ 172732-52-4 ]
  • [ 114772-53-1 ]
Reference： [1]Journal of Organometallic Chemistry,2002,vol. 653,p. 269 - 278
  • 6
  • [ 25245-34-5 ]
  • [ 172732-52-4 ]
  • [ 75860-41-2 ]
Reference： [1]Journal of Organometallic Chemistry,2002,vol. 653,p. 269 - 278
  • 7
  • [ 172732-52-4 ]
  • [ 172732-49-9 ]
  • 1-{3-(2-cyanophenyl)-4-chloro-5-[1-(R)-fluoropropyl]phenyl piperazine [ No CAS ]
Reference： [1]Journal of Organometallic Chemistry,2002,vol. 653,p. 269 - 278
[2]Organic Process Research and Development,2003,vol. 7,p. 191 - 195
  • 8
  • [ 98-88-4 ]
  • [ 172732-52-4 ]
  • [ 37774-78-0 ]
Reference： [1]Tetrahedron Letters,2003,vol. 44,p. 271 - 273

Tags: 172732-52-4 synthesis path| 172732-52-4 SDS| 172732-52-4 COA| 172732-52-4 purity| 172732-52-4 application| 172732-52-4 NMR| 172732-52-4 COA| 172732-52-4 structure

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Categories
Antibiotic and Antivirus
Structure
Tetracycline
benzonitrile
Chemistry
Organic Building Blocks
Nitriles
2-(1,3,2-dioxaborinan-2-yl)benzonitrile
Chemistry
Organic Building Blocks
Nitriles
benzonitrile
Chemistry
Organometallic Reagents
Organoboron
2-(1,3,2-dioxaborinan-2-yl)benzonitrile
Chemistry
Boronic acids/esters
1,3,2-Dioxaborinane
Chemistry
Organic Building Blocks
Aryls

Technical Information

• Blaise Reaction • Catalytic Hydrogenation • Complex Metal Hydride Reductions • Hydride Reductions • Preparation of Aldehydes and Ketones • Preparation of Amines • Reactions of Benzene and Substituted Benzenes • Ritter Reaction • Thorpe-Ziegler Reaction
Historical Records

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[ 172732-52-4 ]

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