23112-96-1|2,6-Dimethoxyphenylboronic acid| Ambeed

CAS No. :	23112-96-1
Formula :	C₈H₁₁BO₄
M.W :	181.98
SMILES Code :	OB(C1=C(OC)C=CC=C1OC)O
MDL No. :	MFCD01318987
InChI Key :	BKWVXPCYDRURMK-UHFFFAOYSA-N
Pubchem ID :	2734343

Safety of [ 23112-96-1 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Calculated chemistry of [ 23112-96-1 ] Show Less

Physicochemical Properties

Num. heavy atoms	13
Num. arom. heavy atoms	6
Fraction Csp3	0.25
Num. rotatable bonds	3
Num. H-bond acceptors	4.0
Num. H-bond donors	2.0
Molar Refractivity	49.25
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	58.92 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	0.0
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	0.77
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	-0.62
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	-0.25
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-0.74
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	-0.17

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.6
Solubility	4.6 mg/ml ; 0.0253 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.59
Solubility	4.7 mg/ml ; 0.0258 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-1.54
Solubility	5.21 mg/ml ; 0.0286 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.86 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.05

Application In Synthesis of [ 23112-96-1 ]

* 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 [ 23112-96-1 ]

[ 23112-96-1 ] Synthesis Path-Downstream 1~18

1
[ 6287-82-7 ]
[ 23112-96-1 ]
3-bromo-2-(2,6-dimethoxy)phenylbenzo[b]thiophene [ No CAS ]

References: [1]Synthesis,2002,p. 213 - 216.

2
[ 6287-82-7 ]
[ 23112-96-1 ]
2,3-bis(2,6-dimethoxyphenyl)benzo[b]thiophene [ No CAS ]

References: [1]Synthesis,2002,p. 213 - 216.

3
[ 7089-68-1 ]
[ 23112-96-1 ]
[ 124318-70-3 ]

References: [1]European Journal of Organic Chemistry,2002,p. 3294 - 3303.

4
[ 2905-65-9 ]
[ 23112-96-1 ]
methyl 3-(2',6'-dimethoxyphenyl)benzoate [ No CAS ]

References: [1]Journal of the American Chemical Society,2005,vol. 127,p. 4685 - 4696.

5
[ 23112-96-1 ]
[ 364793-86-2 ]
C₂₀H₂₅NO₃ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 3018 - 3022.

6
[ 3141-24-0 ]
[ 23112-96-1 ]
[ 1208902-87-7 ]

References: [1]Synlett,2009,p. 3311 - 3314.

7
[ 109179-31-9 ]
[ 23112-96-1 ]
C₁₆H₁₆O₃ [ No CAS ]

References: [1]Organic Letters,2012,vol. 14,p. 3550 - 3553.

8
[ 7677-24-9 ]
[ 23112-96-1 ]
[ 16932-49-3 ]

References: [1]Chinese Journal of Chemistry,2013,vol. 31,p. 27 - 30.

9
[ 16932-45-9 ]
[ 23112-96-1 ]
[ 19491-10-2 ]

References: [1]Organometallics,2014,vol. 33,p. 1253 - 1258.

10
[ 16932-45-9 ]
[ 23112-96-1 ]

References: [1]Organic Letters,2014,vol. 16,p. 4662 - 4665.

11
[ 23112-96-1 ]
[ 2734-70-5 ]

Yield	Reaction Conditions	Operation in experiment
96%	With sodium hydroxide; hydroxylamine-O-sulfonic acid; In water; acetonitrile; for 1h;Sonication;	General procedure: Reactions facilitated by sonication were performed on a 1.0 mmol scale. Arylboronic acid 3 (1.0 equiv) and MeCN (5.0 mL) were added to a 25 mL microwave vial equipped with a stir bar, followed by HSA (1.5 equiv) and aq 1 M NaOH (5 equiv). The mixture was capped and set to stir for 5 min, then placed in an ultrasonic cleaner for 30 min (35 kHz, 90 W), at which time the vial was removed and a small aliquot was taken for reaction monitoring via HPLC analysis. The mixture was then placed back in the sonication bath for 30 min. This process was repeated until the reaction had gone to completion, or the reaction failed to progress, as monitored by HPLC. The reaction mixture was diluted with H2O (30 mL) and extracted with EtOAc (2 × 30mL). The combined organic extracts were dried (Na2SO4) and concentrated in vacuo. The residue was purified by flash chromatography (EtOAc/hexanes) to afford the desired amine product 2.

References: [1]Journal of Organic Chemistry,2015,vol. 80,p. 2545 - 2553.
[2]Synthesis,2017,vol. 49,p. 2555 - 2561.
[3]Chemical Communications,2019,vol. 55,p. 9837 - 9840.

12
[ 1753-75-9 ]
[ 23112-96-1 ]
5-(2,6-dimethoxyphenyl)benzo[c][1,2,5]thiadiazole [ No CAS ]

References: [1]Journal of Physical Chemistry A,2016,vol. 120,p. 1853 - 1866.

13
[ 10485-09-3 ]
[ 23112-96-1 ]
2-(2, 6-dimethoxyphenyl)-1H-indene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
79%	With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; palladium diacetate; In tetrahydrofuran; water; at 100℃; for 24h;Inert atmosphere; Schlenk technique;	Under an argon atmosphere, in a Schlenk flask,Followed by loading 3mmol of <strong>[10485-09-3]2-bromoindene</strong> (Shanghai Bi Pharmaceutical Technology Co., Ltd.)1.5 mmol of 2,6-dimethoxyphenylboronic acid (Shanghai Biomedicine Technology Co., Ltd.), 3 mmol% of palladium acetate, 6 mmol% of S-Phos and 3 mmol of potassium phosphate,A mixture of 20 mL of tetrahydrofuran and 10 mL of water was added to dissolve the reaction. The reaction was carried out at 100 C for 24 hours,After cooling, the reaction mixture was extracted with ethyl acetate, the organic phase was dried over anhydrous sodium sulfate, the organic solvent was removed to dryness,Column chromatography on petroleum ether (Rf = 0.8) gave 2- (2,6-dimethoxyphenyl) indene,Yield 79%

References: [1]Organic and Biomolecular Chemistry,2016,vol. 14,p. 4664 - 4668.
[2]Patent: CN107417723,2017,A .Location in patent: Paragraph 0089; 0091.
[3]Journal of the American Chemical Society,2021,vol. 143,p. 3595 - 3603.

14
[ 1050501-88-6 ]
[ 23112-96-1 ]
6-chloro-2-(2,6-dimethoxyphenyl)pyridin-3-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
Ca. 100%	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; at 90℃; for 3h;Inert atmosphere;	<strong>[1050501-88-6]2-bromo-6-chloropyridin-3-amine</strong> (4.52 g, 21.79 mmol), (2,6-dimethoxyphenyl)boronic acid (4.76 g, 26.1 mmol), Na2CO3 (4.62 g, 43.6 mmol), 1,2-dimethoxyethane (80 mL), and water (40 mL) were added to a 500 mL two-necked round-bottom flask equipped with a magnetic stir bar. The reaction mixture was degassed with N2 for 15 minutes. After this time. Pd(PPh3)4 (1.26 g, 1.09 mmol) was added and the reaction flask was placed into an oil bath and gradually heated to 90 C. for 3 hours. The reaction mixture was then cooled to room temperature (22 C.) and then diluted with ethyl acetate (EtOAc). The resulting mixture was then washed with brine and the separated organic layer were dried over Na2SO4, filtered and concentrated in vacuo. The crude product was triturated with CH2Cl2 to yield the title compound as pale pink solid (4.0 g). The remaining filtrate was purified via flash chromatography on a 200 g column (50-75% EtOAc/Heptanes) to provide 6-chloro-2-(2,6-dimethoxyphenyl)pyridin-3-amine as a white solid (2.5 g) (overall yield 100% yield).

References: [1]Patent: US2016/240800,2016,A1 .Location in patent: Paragraph 0129.

15
[ 5419-55-6 ]
[ 16932-45-9 ]
[ 23112-96-1 ]

Yield	Reaction Conditions	Operation in experiment
80%		A mixture of <strong>[16932-45-9]2-bromo-1,3-dimethoxybenzene</strong> 0.018mol was dissolved in 100ml, dry THF, was added 500ml three dried flask, N2Under the protection of -78 reaction 30min, was slowly added dropwise n-butyl lithium 0.027mol, after the completion of the dropping kept -78 reaction 3h, then slowly dropped triisopropyl borate 0.02mol, after the completion of the dropping reaction was held at - 78 reaction 2h, gradually warming to room temperature, the reaction overnight. after the reaction monitored by TLC, the reaction solution was slowly quenched with water, extracted and evaporated to dryness to give (2,6-dimethoxyphenyl) boronic acid (formula III'-1 shown) 0.0144mol, 80% yield.

References: [1]Patent: CN106146267,2016,A .Location in patent: Paragraph 0147-0149.

16
[ 4805-22-5 ]
[ 23112-96-1 ]
[ 1356488-16-8 ]

Yield	Reaction Conditions	Operation in experiment
240 mg	With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; palladium diacetate; In 1,4-dioxane; toluene; at 100℃; for 6h;Inert atmosphere;	Synthesis Example 1: Synthesis of Exemplary Compound B-4 (0157) (0158) In a 50 mL reaction vessel, 300 mg (0.926 mmol) of XX-1 (5,5′-dibromo-2,2′-bithiophene) and 590 mg (3.24 mmol) of XX-2 were mixed with a toluene/1,4-dioxane (6 ml/6 ml) mixed solvent, and then dissolved oxygen was removed with nitrogen. Subsequently, 8.3 mg (0.037 mmol) of Pd(OAc)2 and 38 mg (0.093 mmol) of 2-dicyclohexyl phosphino-2′,6′-dimethoxy biphenyl (S-Phos), and 1.07 g (4.65 mmol) of tripotassium phosphate were added under a nitrogen atmosphere, heated and refluxed at 100 C., and then reacted for 6 hours. The reaction solution was cooled to room temperature, concentrated under reduced pressure, and then isolated and purified by silica gel chromatography (Mobile phase: Hexane/Chloroform=1/3), whereby B-4 of light yellow solid powder was obtained (240 mg). (0159) As a result of confirming the structure of the compound B-4 by measurement of mass-spectrum (MS) measurement and nuclear magnetic resonance spectrum (NMR) measurement, the molecular weight and the ratio of the NMR peak integrated values were well in agreement with the structure. Specifically, 438 which is M+ of this compound was confirmed by matrix assisted laser desorption ionization mass spectrum (MALDI-MS) measurement. The measurement results of the NMR spectrum are shown below. (0160) 1H-NMR (CDCl3) δ (ppm): 7.41 (d, 2H), 7.23 (t, 2H), 7.18 (d, 2H), 6.65 (d, 4H), 3.86 (s, 12H).

References: [1]Patent: US2017/114274,2017,A1 .Location in patent: Paragraph 0157; 0158; 0159; 0160.

17
[ 6914-71-2 ]
[ 23112-96-1 ]
dimethyl 2-(2,6-dimethoxyphenethyl)malonate [ No CAS ]

References: [1]Organic Letters,2018,vol. 20,p. 112 - 115.

18
[ 53848-17-2 ]
[ 23112-96-1 ]
2',6'-dimethoxy-3-methylbiphenyl-2-amine [ No CAS ]

References: [1]Organic Letters,2019,vol. 21,p. 6169 - 6172.

Historical Records

Technical Information

• Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Friedel-Crafts Reaction • Hydrogenolysis of Benzyl Ether • Nomenclature of Ethers • Preparation of Alkylbenzene • Preparation of Ethers • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Vilsmeier-Haack Reaction

Related Functional Groups of
[ 23112-96-1 ]

Organoborons

A102324 [380430-67-1]

(2,3,6-Trimethoxyphenyl)boronic acid

Similarity: 0.93

A109135 [5720-06-9]

2-Methoxyphenylboronic acid

Similarity: 0.91

A446974 [133730-34-4]

2,4-Dimethoxyphenylboronic acid

Similarity: 0.91

A217546 [107099-99-0]

(2,5-Dimethoxyphenyl)boronic acid

Similarity: 0.89

A556797 [1207443-48-8]

(4-Ethoxy-2-methoxyphenyl)boronic acid

Similarity: 0.88

Aryls

A102324 [380430-67-1]

(2,3,6-Trimethoxyphenyl)boronic acid

Similarity: 0.93

A109135 [5720-06-9]

2-Methoxyphenylboronic acid

Similarity: 0.91

A446974 [133730-34-4]

2,4-Dimethoxyphenylboronic acid

Similarity: 0.91

A217546 [107099-99-0]

(2,5-Dimethoxyphenyl)boronic acid

Similarity: 0.89

A556797 [1207443-48-8]

(4-Ethoxy-2-methoxyphenyl)boronic acid

Similarity: 0.88

Ethers

A102324 [380430-67-1]

(2,3,6-Trimethoxyphenyl)boronic acid

Similarity: 0.93

A109135 [5720-06-9]

2-Methoxyphenylboronic acid

Similarity: 0.91

A446974 [133730-34-4]

2,4-Dimethoxyphenylboronic acid

Similarity: 0.91

A217546 [107099-99-0]

(2,5-Dimethoxyphenyl)boronic acid

Similarity: 0.89

A556797 [1207443-48-8]

(4-Ethoxy-2-methoxyphenyl)boronic acid

Similarity: 0.88

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H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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Product Details of [ 23112-96-1 ]

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Physicochemical Properties

Lipophilicity

Water Solubility

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Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 23112-96-1 ]

[ 23112-96-1 ] Synthesis Path-Downstream 1~18

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Technical Information

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Related Functional Groups of
[ 23112-96-1 ]

Organoborons

Aryls

Ethers

Precautionary Statements-General

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Alternative Products

Product Details of [ 23112-96-1 ]

Safety of [ 23112-96-1 ]

Calculated chemistry of [ 23112-96-1 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 23112-96-1 ]

[ 23112-96-1 ] Synthesis Path-Downstream 1~18

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of [ 23112-96-1 ]

Organoborons

Aryls

Ethers

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Molarity Calculator

Total Compounds Calculator

Dissolution Calculator

Related Functional Groups of
[ 23112-96-1 ]