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[ CAS No. 16618-67-0 ] {[proInfo.proName]}

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Chemical Structure| 16618-67-0
Chemical Structure| 16618-67-0
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Product Details of [ 16618-67-0 ]

CAS No. :16618-67-0 MDL No. :MFCD04112752
Formula : C7H6BrNO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :MEQKSFQEPDRNEQ-UHFFFAOYSA-N
M.W : 232.03 Pubchem ID :12299076
Synonyms :

Calculated chemistry of [ 16618-67-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.46
TPSA : 55.05 ?2

Pharmacokinetics

GI absorption : High
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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.214 mg/ml ; 0.000923 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.144 mg/ml ; 0.000619 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.399 mg/ml ; 0.00172 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 16618-67-0 ]

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

Application In Synthesis of [ 16618-67-0 ]

* 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 [ 16618-67-0 ]

[ 16618-67-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 16618-67-0 ]
  • [ 16618-68-1 ]
YieldReaction ConditionsOperation in experiment
96.5% With palladium on activated charcoal; hydrogen; In methanol; acetone; at 20℃; for 3h; The 30.0g dinitrobenzene (0.18mmol) dissolved in 180 ml of concentrated sulfuric acid, heating to 80 C, can keep the temperature in 80-90 C between, the 44.5gNBS (0.25mol) is divided into nine batches to add to the above-mentioned solution, the reaction continued for 30 min, cooling the caster enters 600 ml ice water, separating white precipitation, filtration, washing, drying to obtain the white solid 3,5-dinitro-bromophenylacetic 41.3g, yield 93.7% ; measure 1g sodium (43.4mmol) dissolved in methanol to prepare a solution of sodium methylate, will 8.7g3,5-dinitro-bromobenzene (35.2mmol) by adding the above methanol solution of sodium, 45 C reflux reaction 2h, after cooling to room temperature, using 50mL1N after treatment of the hydrochloric acid solution, dichloromethane is used for extraction, the combined organic was saturated salt water washing 3 times, water-free magnesium sulfate drying, filtering drying solvent, crude column separation (petroleum ether: dichloromethane = 5:1) to obtain white powdery solid 3-methoxy-5-nitro-bromophenylacetic 4.6g, yield: 56.3% ; the 400mgPd/C adding 2.32g3-methoxy-5-nitro-bromobenzene (10mmol) dissolved in 25 ml methanol with 10 ml acetone in the solution, the hydrogen reaction at room temperature under the conditions of 3h, is filtered to remove Pd/C, to evaporate the solvent, column separation (petroleum ether: ethyl acetate = 4:1) to obtain light yellow solid 1.95g, yield: 96.5%.
95% With water; tin(ll) chloride; In ethanol; for 2h;Heating / reflux; Example 25 Synthesis of 3-Bromo-5-methoxy-phenylamine (CX) A slurry of 1-bromo-3-methoxy-5-nitrobenzene (9.9 g, 43 mmol) in EtOH (140 ml) was slowly added at RT to SnCl2.2R2O (48 g, 213 mmol). The mixture was refluxed for 2 h, cooled to RT, and poured into ice/water mixture (150 ml). A solution of NaOH (12 M, 250 ml) was added until the pH>12. The resulting mixture was extracted with EtOAc. The combined organic layers were washed with brine, dried over Na2SO4, filtered, and concentrated. The residue was dissolved in CHCl3 (30 ml) and filtered. The filtrate was concentrated to afford 3-Bromo-5-methoxy-phenylamine CX as an off-white solid (8.2 g, 95% yield).
92% With ammonium chloride; zinc; In tetrahydrofuran; water; at 20℃; for 0.5h; b) To a solution of 1-bromo-3-methoxy-5-nitrobenzene (1 g, 4.33 mmol) in THF (10 ml) were added a solution of ammonium chloride (1.83 g, 34.6 mmol, 8 eq.) in water (5 ml) and zinc (1.93 g, 34.6 mmol, 8 eq.). The mixture was stirred at RT for 30 min and filtered. The filtrate was diluted with water and extracted as in Example 1(d). The solvent was distilled off to afford the product in 92% yield (0.8 g).
54% With hydrogenchloride; iron; acetic acid; In methanol; water; at 109℃; for 1h; In a 100 mL round bottom flask, 1-bromo-3-methoxynitrobenzene (4.64 g, 20 mmol) and iron powder (5.6 g) were added.100 mmol) of acetic acid/methanol/water mixed solvent (20 mL) was added to the reaction mixture, and a drop of concentrated hydrochloric acid was added to the reaction mixture. The reaction was carried out at 109 C. for 1 h and then at room temperature for 4 h.20 mL of water was added to the reaction solution, extracted with ethyl acetate (20 mL×2), and the solvent was removed under reduced pressure to give a crude product, which was purified by silica gel chromatography (petroleum ether/ethyl acetate gradient elution) to give yellow The solid was 3-bromo-5-methoxyaniline 2.15g, yield 54%.
7.98 g With ammonium chloride; In methanol; water; at 95℃; for 2h; To a solution of 1-bromo-3-methoxy-5-nitrobenzene (6) (50.0mmol) in MeOH: H2O (1:1, 150mL) was added carbonyl iron (250mmol, 14.0g) and ammonium chloride (21.4g, 400mmol) at RT and mixture was stirred at 95C for 2h. The mixture was cooled to RT, adjusted to pH 8 with aq. sat. Na2CO3 and filtered over celite (particle size 0.02-0.1mm). The filtrate was concentrated in vacuo, aqueous residue diluted with H2O (200mL) and extracted with EtOAc (3×250mL). The combined organic layer was dried over Na2SO4, concentrated and dried in vacuo to give 3-bromo-5-methoxyaniline as a dark solid (7.98g, 79% over two steps). Rf 0.47 (CH2Cl2 100%); 1H NMR (500MHz, CDCl3) delta=6.46 (1H, t, 4J 1.9), 6.44 (1H, t, 4J 1.8) 6.13 (1H, t, 4J 2.1), 3.74 (3H, s, OCH3), 3.70 (2H, br, NH2); 13C NMR (125MHz, CDCl3) delta=161.3 (C5), 148.6 (C3), 123.3 (C1), 110.9 (C2), 107.3 (C6), 99.9 (C4), 55.3 (OCH3); Analytical data is in agreement with literature [16c].

  • 2
  • [ 16618-67-0 ]
  • [ 116632-23-6 ]
YieldReaction ConditionsOperation in experiment
With boron tribromide; In hexane; dichloromethane; ethyl acetate; Step C 3-Bromo-5-nitrophenol A solution of 3-bromo-5-nitroanisole, as described above in Step B, (2.4 g, 10.3 mmol) in methylene chloride (50 mL) was cooled to 0° C. and treated with boron tribromide (1M in CH2Cl2, 158 mL, 158 mmol), giving a clear purple solution. The reaction was warmed slowly to room temperature and stirred at room temperature overnight and heated at reflux for 2.5 hours. The reaction was poured into ice/water, the layers were separated and extracted with methylene chloride. The aqueous layer was neutralized with aqueous saturated NaHCO3 and extracted with ethyl acetate. The organic layers were combined, dried (MgSO4), filtered and concentrated in vacuo. This material was purified by column chromatography (10:1 to 5:1 hexane:ethyl acetate). The fractions containing the product contaminated with the bromoanisole were pooled, concentrated and purified using radial, thin layer chromatography (hexane to 5:1 hexane:ethyl acetate) to give 3-bromo-5-nitrophenol as a yellow solid. 1H NMR (delta, MeOH-d4): 7.81 (1H, m), 7.57 (1H, m), 7.32 (1H, m).
Example 34; BBr3 (8.62 mL of a 1.0 M solution in CH2Cl2; 8.62 mmol) was added to a solution of 1-bromo-3-methoxy-5-nitrobenzene (500 mg, 2.16 mmol) in CH2Cl2 (5 mL) at -20° C. The reaction was allowed to warm to RT and stirred at RT overnight, then was cautiously quenched with MeOH (30 mL) and stirred for 1 h at RT. Volatiles were removed in vacuo to give crude Part A Compound as a brown solid. 1H NMR (500 MHz, CDCl3) delta ppm 7.94 (s, 1 H), 7.62-7.64 (m, 1 H), 7.33 (s, 1 H), 5.84 (s, 1 H); LCMS Method A (ESI, positive ion spectrum): (M+H)/z=220, tR=3.14 min.
To a 0.70 M solution of l-bromo-3-methoxy-5-nitrobenzene (1.0 eq) in DCM was added a 1.0 M solution of boron tribromide in DCM (2.2 eq) while cooling in an ice/water bath. The reaction was stirred for 4 d at ambient temperature. The mixture was cooled to -78 C and quenched with methanol (15 eq). The mixture was returned to ambient temperature. Volatiles were removed under reduced pressure. The crude material was triturated with 5 : 1 watepimethanol (210 mL), filtered, and rinsed with additional solvent to give 31.9 g of the desired product as a lavender-grey solid after drying in a desiccator.
  • 3
  • [ 88149-47-7 ]
  • [ 16618-67-0 ]
  • [ 74137-36-3 ]
  • 4
  • [ 88149-47-7 ]
  • [ 7697-37-2 ]
  • potassium pyrosulfite [ No CAS ]
  • [ 16618-67-0 ]
  • [ 74137-36-3 ]
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