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Chemistry
Organometallic Reagents
Organoboron
4-Chloro-2-formylphenylboronic acid
Chemistry
Organometallic Reagents
Organic Building Blocks Boronic acids/esters
Organoboron
Aryls Chlorides Aldehydes Aromatic Borons Benzene Compounds

[ CAS No. 913835-76-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 913835-76-4
Chemical Structure| 913835-76-4
Structure of 913835-76-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 913835-76-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 913835-76-4 ]

SDS Specification
Alternatived Products of [ 913835-76-4 ]

Product Details of [ 913835-76-4 ]

CAS No. :913835-76-4 MDL No. :MFCD08689492
Formula : C7H6BClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :BTQFQGHQBOWNAJ-UHFFFAOYSA-N
M.W : 184.39 Pubchem ID :23730425
Synonyms :

Calculated chemistry of [ 913835-76-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.67
TPSA : 57.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : -0.17
Log Po/w (MLOGP) : 0.24
Log Po/w (SILICOS-IT) : 0.06
Consensus Log Po/w : 0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.8
Solubility : 2.92 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (Ali) : -1.71
Solubility : 3.56 mg/ml ; 0.0193 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.85
Solubility : 2.59 mg/ml ; 0.014 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 913835-76-4 ]

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 [ 913835-76-4 ]

* 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 [ 913835-76-4 ]

[ 913835-76-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 913835-76-4 ]
  • [ 1268137-13-8 ]
  • [ 2085325-14-8 ]
YieldReaction ConditionsOperation in experiment
60% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In ethanol; water; toluene at 140℃; for 3h; 9.1 Preparation of compound 9-1 After introducing compound 7-bromo-2-phenyl-benzoxazole (37 g, 135 mmol), 4-chloro-2-formylbenzene boronic acid (25 g, 135 mmol), tetrakis(triphenylphosphine)palladium (7.8 g, 6.7 mmol), sodium carbonate (35 g, 338 mmol), toluene (680 mL), ethanol (170 mL), and distilled water (170 mL) into a reaction vessel, the mixture was stirred for 3 hours at 130°C. After completing the reaction, the precipitated solid was washed with distilled water and methanol. The obtained compound was purified by column chromatography to obtain compound 9-1 (26 g, 60 %).
60% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In ethanol; water; toluene at 140℃; for 3h; 9.1 1’) Preparation of compound 9-1 After adding compound 7-bromo-2-phenyl-benzoxazole (37 g, 135 mmol), 4-chloro-2-formylbenzene boronic acid (25 g, 135 mmol), tetrakis(triphenylphosphine)palladium (7.8 g, 6.7 mmol), sodium carbonate (35 g, 338 mmol), toluene (680 mL), EtOH (170 mL), and distilled water (170 mL) into a reaction vessel, the mixture was stuffed at 130°C for 3 hours. After completion of the reaction, the precipitated solid was washed with distilled water and MeOH. The remaining product was purified by column chromatography to obtain compound 9-1(26 g, yield:60 %).
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In ethanol; water; toluene at 140℃; for 3h; 4.2 2) Preparation of compound 3-2 After adding compound 3-1 (35 g, 128 mmol), 4-chloro-2-formylbenzene boronic acid (26 g, 141 mmol), tetrakis(triphenylphosphine)palladium (6 g, 5.1 mmol), sodium carbonate (34 g, 320 mmol), toluene (600 mL), EtOH (150 mL), and distilled water (150 mL) into a reaction vessel, the mixture was stirred at 140°C for 3 hours. After completion of the reaction, the precipitated solid was washed with distilled water and MeOH. The obtained compound 3-2 was used in the next reaction without further purification
Reference： [1]Current Patent Assignee: DUPONT DE NEMOURS INC - WO2017/30283, 2017, A1 Location in patent: Paragraph 170-172
[2]Current Patent Assignee: DUPONT DE NEMOURS INC - WO2017/73942, 2017, A1 Location in patent: Paragraph 262; 263; 266; 267; 297; 298; 299; 300; 301
[3]Current Patent Assignee: DUPONT DE NEMOURS INC - WO2018/52244, 2018, A1 Location in patent: Paragraph 245; 246; 279; 280
  • 2
  • [ 913835-76-4 ]
  • [ 174672-06-1 ]
YieldReaction ConditionsOperation in experiment
Alkaline conditions;
Reference： [1]Current Patent Assignee: BORAGEN - WO2021/21932, 2021, A1 Location in patent: Paragraph 0114; 0115; 0120

Tags: 913835-76-4 synthesis path| 913835-76-4 SDS| 913835-76-4 COA| 913835-76-4 purity| 913835-76-4 application| 913835-76-4 NMR| 913835-76-4 COA| 913835-76-4 structure

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