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[ CAS No. 460-00-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 460-00-4
Chemical Structure| 460-00-4
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Product Citations

Product Citations

Lim, Taeho ; Ryoo, Jeong Yup ; Han, Min Su DOI: PubMed ID:

Abstract: In this study, we developed a simple transition-metal-free borylation reaction of aryl bromides. Bis-boronic acid (BBA), was used, and the borylation reaction was performed using a simple procedure at a mild temperature. Under mild conditions, aryl bromides were converted to arylboronic acids directly without any deprotection steps and purified by conversion to trifluoroborate salts. The functional group tolerance was considerably high. The mechanism study suggested that this borylation reaction proceeds via a radical pathway.

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Product Details of [ 460-00-4 ]

CAS No. :460-00-4 MDL No. :MFCD00000342
Formula : C6H4BrF Boiling Point : -
Linear Structure Formula :- InChI Key :AITNMTXHTIIIBB-UHFFFAOYSA-N
M.W : 175.00 Pubchem ID :9993
Synonyms :

Calculated chemistry of [ 460-00-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.1
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 3.08
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 3.48
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.93

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.0665 mg/ml ; 0.00038 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.313 mg/ml ; 0.00179 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.0522 mg/ml ; 0.000299 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 460-00-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H332-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 460-00-4 ]

* 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 [ 460-00-4 ]

[ 460-00-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 82104-74-3 ]
  • [ 142-82-5 ]
  • [ 352-13-6 ]
  • [ 460-00-4 ]
  • [ 207680-98-6 ]
YieldReaction ConditionsOperation in experiment
With sodium tetrahydroborate; magnesium; In tetrahydrofuran; ethanol; water; ethyl acetate; Example 1 (4-Cyano-2-hydroxymethylphenyl)(4-fluorophenyl)methanol A solution of 4-fluorophenylmagnesium bromide, prepared from 4-fluorobromobenzene (605 g, 3.45 mole) and magnesium turnings (107 g, 4.4 mole) in dry THF (1200 mL), is added dropwise to a suspension of 5-cyanophthalid (500 g, 3.14 mole) in dry THF (3000 mL). The temperature is kept below 5° C. After the addition is complete, the reaction mixture is stirred the night over at room temperature. Ethanol (4500 mL) is added to the reaction mixture and NaBH4 (238 g, 6.30 mole) is added to the mixture in portions of 50 grams and is stirred the night over at room temperature. About 2/3 of the solvents is removed in vacuo and water (4000 mL) is added to the reaction mixture. The resulting solution is extracted with EtOAc (2*500 mL). Evaporation of the solvents leaves a crude title compound (780 g) as an oil which is deemed pure enough for further reaction. A pure sample is obtained after column chromatography on silica gel using EtOAc/n-Heptane (1/1) as eluent. The title compound is obtained as crystals after evaporation of the eluent. DSC onset: 116.5° C. 1H NMR (DMSO-db, 500 MHz): 4.42 (1H, dd J=13 Hz, J=5 Hz), 4.53 (1H, dd J=13 Hz, J=5 Hz), 5.45 (1H, t J=5 Hz), 5.98 (1H, d J=3 Hz), 6.14 (1H, d J=3 Hz), 7.15 (2H, J=10 Hz), 7.35 (2H, m), 7.74 (1H, d J=8.5 Hz), 7.77 (1H, d J=8.5 Hz), 7.83 (1H, s). Anal. calcd. for C15H12N1F1O2; C, 70.02; H, 4.71; N, 5.45. Found C, 70.01; H, 4.71; N, 5.51.
  • 2
  • [ 82104-74-3 ]
  • [ 7439-95-4 ]
  • [ 460-00-4 ]
  • [ 64169-67-1 ]
YieldReaction ConditionsOperation in experiment
86% A solution of 4-fluorophenyl magnesium bromide prepared from 153.33g 4-fluoro bromobenzene (0.876 moles), 25.33g magnesium turnings (1.055 moles) and 0.05g iodine in dry 300ml tetrahydrofuran, is added to a suspension of 100g 5-cyanophthalide (0.628 moles) in 1000ml methylene dichloride at-6 to-2 C and worked up according to the method of Example 1, resulting in a thick semi-solid. This is triturated with 500ml of isopropyl alcohol (IPA) and cooled to0-5 C to provide 5-cyano-1- (4-fluorophenyl)-1, 3-dihydroisobenzofuran (2b) as a solid. This solid is filtered and washed with cold 50ml of IPA. Yield: 130-140g HPLC purity: 99.32percent
A solution of 4-fluorophenyl magnesium bromide prepared from 153.33g 4-fluoro bromobenzene (0.876 moles), 25.33g magnesium turnings (1.055 moles) and 0.05g iodine in dry 300ml tetrahydrofuran, is added to a suspension of 100g 5-cyanophthalide (0.628 moles) in 1000 ml toluene at-6to-2 C and worked-up as explained in Example 4 to provide a thick semi-solid. This is triturated with 500mi of isopropyl alcohol (IPA) and cooled to0-5 C to provide 2b as a solid. The solid is filtered and washed with 50ml of cold IPA. Dry weight :105-110g Purity by HPLC: 97.5percent
  • 3
  • [ 82104-74-3 ]
  • [ 7439-95-4 ]
  • [ 460-00-4 ]
  • [ 207680-98-6 ]
YieldReaction ConditionsOperation in experiment
A solution of 4-fluorophenyl magnesium bromide prepared from 153.33g 4-fluoro bromobenzene (0.876 moles), 25.33g magnesium turnings (1.055 moles) and 0.05g iodine in dry300moi tetrahydrofuran, is added to a suspension of 100g 5-cyanophthalide (0.628 moles) in1000ml methylene dichloride at-6to-2 C. After the reaction is completed, the reaction mass is quenched with100ml 20percent aqueous ammonium chloride solution. The organic layer is separated and diluted with100ml of methanol. Slowly, 12g of sodium borohydride (0.324moles) added over a period of one hour at below25 C, and the same temperature is maintained for 4-6 hours. The mixture is then cooled to 5-10 C, maintained for 2 hours and then the precipitated solid is filtered. The solid is washed with cold water and dried under vacuum below40 C to provide pure4-cyano-2-hydroxymethylphenyl- (4-fluorophenyl) methanol (5b). Yield: 115-120g HPLC purity: 99.2percent
  • 4
  • [ 19070-16-7 ]
  • [ 82104-74-3 ]
  • [ 460-00-4 ]
  • [ 103146-25-4 ]
YieldReaction ConditionsOperation in experiment
A solution of 4-fluorophenyl magnesium bromide (prepared from 153.3g 4- flouro bromobenzene, 25.3g magnesium turnings and Iodine (0.05gm) in dry 300ml tetrahydrofuran), was added to a suspension of lOOg 5-cyanophthalide in 900ml dichloromethane at -4 to -2°C. After the completion of the reaction a solution of 3- (N,N-dimethylamino)propyl magnesium chloride in toluene/THF mixture [generated in situ by reacting 175g 3-(N,N-dimethylamino)propyl chloride in 350ml toluene with 41.6gm magnesium turnings, 6.0 gin 4-bromofluorobenzene and Iodine in dry tetrahydrofuran] was added between 0 to -50C. The reaction mass was stirred for 3-4 hours. After completion of the reaction, the reaction mass was quenched with 20percent aqueous ammonium chloride solution. The organic layer was separated and washed with water. Organic layer was then extracted with 20percent acetic acid. The aqueous acid extract was cooled and pH was adjusted to 8.5 to 9.0 using liquor ammonia, and extracted with toluene 3 x 600ml. The toluene layer was washed with water, dried and then treated with carbon. Reaction mixture was filtered and subjected to salt formation to get Diol acid addition salts.
  • 5
  • [ 1569-16-0 ]
  • [ 460-00-4 ]
  • [ 1256347-61-1 ]
  • 6
  • [ 82104-74-3 ]
  • [ 460-00-4 ]
  • [ 260371-16-2 ]
  • 8
  • [ 460-00-4 ]
  • [ 1030825-20-7 ]
  • 9
  • [ 20485-41-0 ]
  • [ 460-00-4 ]
  • [ 623577-48-0 ]
  • 10
  • [ 145901-11-7 ]
  • [ 460-00-4 ]
  • [ 1342811-68-0 ]
YieldReaction ConditionsOperation in experiment
47.6% With palladium diacetate; sodium t-butanolate; XPhos; In 1,4-dioxane; at 110℃; for 2h;Schlenk technique; Inert atmosphere; An oven dried schlenk flask was evacuated and back filled with argon gas. The procedure was repeated for 3-4 times and cooled to room temperature. The dioxane (8 ml) was introduced with syringe and degassed for 20min with argon gas balloon. Then, the XPhos (267mg, 0.563mmol), Pd(OAc)2 (41mg, 0.187mmol) were added together and heated at 110 C for 1min. The reaction mixtures become clear red color solution. Then, the amine derivative 5 (250 mg, 1.87 mmol), 4-fluoro-bromobenzene (325mg, 1.87mmol) and sodium tert butoxide (540 mg, 5.63 mmol) were added together under argon atmosphere and the reaction mixture was heated at 110 C for 2h. The reaction mixture was poured in ethyl acetate (150 ml). The organic phase was washed with water, brine, and dried over Na2SO4. The solvent was removed and the residue was purified on silica gel column chromatography (100% EtOAc) to give the compound 33 (203 mg, 47.6%). 1H-NMR (400 MHz, CDCl3): delta = 8.63 (brs, 1H), 7.42 (dd, J = 4.8Hz, J = 13.6Hz, 2H), 7.06 (m, 2H), 6.58 (d, J = 8.4Hz, 1H), 6.41(brs, 2H).
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