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Chemistry
Organometallic Reagents
Organoboron
2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic acid
Chemistry
Linkerology Inhibitors/Agonists
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[ CAS No. 797755-07-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 797755-07-8
Chemical Structure| 797755-07-8
Structure of 797755-07-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 797755-07-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 797755-07-8 ]

Product Details of [ 797755-07-8 ]

CAS No. :797755-07-8 MDL No. :MFCD04038755
Formula : C14H19BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :FNLWHBHWDXCWHV-UHFFFAOYSA-N
M.W : 262.11 Pubchem ID :3719002
Synonyms :

Calculated chemistry of [ 797755-07-8 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.46
TPSA : 55.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.38

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.266 mg/ml ; 0.00101 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.173 mg/ml ; 0.000658 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0437 mg/ml ; 0.000167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.86

Safety of [ 797755-07-8 ]

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

Application In Synthesis of [ 797755-07-8 ]

* 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 [ 797755-07-8 ]

[ 797755-07-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 797755-07-8 ]
  • [ 1211584-76-7 ]
  • [ 2133414-96-5 ]
YieldReaction ConditionsOperation in experiment
92% With pyridine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide In ethyl acetate at 20℃; for 3h; 1.2 Step 2-Preparation of N-[6-methoxy-5-(trifluoromethyl)-3-pyridyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide, 6 To a mixture of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid (4, 2.02 g, 7.71 mmol), 6-methoxy-5-(trifluoromethyl)pyridin-3-amine (5, 1.48 g, 7.70 mmol) and pyridine (1.83 g, 23.1 mmol) in ethyl acetate (80 ml) was added slowly propylphosphonic anhydride (50 wt % solution in ethyl acetate, 9.1 ml, 15.4 mmol). The reaction mixture was allowed to stir at room temperature for 3 hours. The reaction was diluted with ethyl acetate and was washed with saturated aqueous ammonium chloride, water and brine. The organic layer was dried over anhydrous magnesium sulfate, filtered and concentrated down under reduced pressure to provide 3.10 g (92% yield) of compound 6, which was used for the next step without purification. MS ESI [M+H+]+=437.25
Reference： [1]Current Patent Assignee: DAIICHI SANKYO COMPANY, LIMITED - US2017/267660, 2017, A1 Location in patent: Paragraph 0599; 0601
  • 2
  • [ 124-38-9 ]
  • [ 1072945-04-0 ]
  • [ 797755-07-8 ]
YieldReaction ConditionsOperation in experiment
63% Stage #1: carbon dioxide; 2-(4-(chloromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane With N,N,N,N,-tetramethylethylenediamine; 1,3-dicyano-2,4,5,6-tetrakis(N,N-diphenylamino)-benzene; lithium tert-butylate In N,N-dimethyl-formamide at 20℃; for 8h; Irradiation; Stage #2: Acidic conditions;
Reference： [1]Jing, Ke; Wei, Ming-Kai; Yan, Si-Shun; Liao, Li-Li; Niu, Ya-Nan; Luo, Shu-Ping; Yu, Bo; Yu, Da-Gang [Cuihua Xuebao/Chinese Journal of Catalysis, 2022, vol. 43, # 7, p. 1667 - 1673]
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