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[ CAS No. 2840-29-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2840-29-1
Chemical Structure| 2840-29-1
Structure of 2840-29-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2840-29-1 ]

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Product Details of [ 2840-29-1 ]

CAS No. :2840-29-1 MDL No. :MFCD00579106
Formula : C7H6BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :TZFJADFQEBASQU-UHFFFAOYSA-N
M.W : 216.03 Pubchem ID :3418752
Synonyms :

Calculated chemistry of [ 2840-29-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.51
TPSA : 63.32 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.746 mg/ml ; 0.00345 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.789 mg/ml ; 0.00365 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.27
Solubility : 1.16 mg/ml ; 0.00536 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 2840-29-1 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2840-29-1 ]

* 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 [ 2840-29-1 ]

[ 2840-29-1 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 6319-40-0 ]
  • [ 2840-29-1 ]
  • 2
  • [ 2840-29-1 ]
  • [ 619-03-4 ]
  • 3
  • [ 2840-29-1 ]
  • [ 99-05-8 ]
  • 5
  • [ 7647-01-0 ]
  • [ 6319-40-0 ]
  • tin [ No CAS ]
  • [ 2840-29-1 ]
  • 7
  • [ 2840-29-1 ]
  • copper cyanide [ No CAS ]
  • [ 887757-25-7 ]
  • 8
  • [ 2840-29-1 ]
  • [ 6939-93-1 ]
  • 9
  • [ 2840-29-1 ]
  • [ 56984-35-1 ]
  • 10
  • nickel (II) chloride hexahydrate [ No CAS ]
  • [ 6319-40-0 ]
  • [ 2840-29-1 ]
YieldReaction ConditionsOperation in experiment
68% With sodium borohydrid; In methanol; ethyl acetate; Reference Example 35 The compound in Reference Example 34 (4.94 g, 20.1 mmol) and nickel chloride-hexahydrate (9.56 g, 40.2 mmol) were mixed in methanol (100 mL) and the solution was stirred. Then, sodium borohydride (3.8 g, 0.1 mol) was added gradually, while the solution was cooled on an ice bath to keep the reaction temperature low. Then, the mixture was stirred at room temperature for 30 minutes and concentrated under reduced pressure; the residue was dissolved in ethyl acetate; the solution was filtered through Celite; and the filtrate was washed with saturated aqueous citric acid solution and then saturated aqueous sodium chloride solution. The organic layer was dried over anhydrous magnesium sulfate and concentrated under reduced pressure, and the precipitated crystals were washed with hexane, to obtain 3-amino-4-bromobenzoic acid (2.95 g, 68%) as a colorless solid. 1H-NMR(DYSO-d6),delta:7.01(1H,dd,J=8.3,2.5Hz),7.39 (1H, d, J = 2.5Hz), 7.45 (1H, d, J = 8.3Hz) ppm FABMS:215(M+1)
  • 11
  • [ 2840-29-1 ]
  • [ 1126745-42-3 ]
YieldReaction ConditionsOperation in experiment
48.9% With thionyl chloride; In toluene; for 2h;Heating / reflux; Thionyl chloride (4.4 g, 37 mmol) was added to a solution of 3-amino-4-bromo- benzoic acid (2 g, 9.25 mmol) in toluene (12 ml). The reaction mixture was heated to reflux for 2 hours. Excess thionyl chloride and toluene were distilled off under reduced pressure. The purification of the residue was performed by bulb-to-bulb distillation at 130C under vacuum (0.40 mbar) to give 3-sulfinylamino-4-bromo-benzoyl chloride (0.978 g, 48.9% yield).
  • 12
  • [ 2840-29-1 ]
  • [ 557-21-1 ]
  • [ 159847-71-9 ]
YieldReaction ConditionsOperation in experiment
67% tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 20 - 100℃; for 15h; To a solution of <strong>[2840-29-1]3-amino-4-bromo-benzoic acid</strong> (6.0 g, 276 mmol) in dimethyl formamide (30 ml), was added sequentially at ambient temperature zinc cyanide (11.66 g, 99.4 mmol) and tetrakis(triphenylphosphine)palladium (9.57 g, 8.28 mmol). The mixture was heated to 100C for 14 hours. The reaction mixture was allowed to cool to <n="29"/>ambient temperature before the sequential addition of more zinc cyanide (0.65 g, 5.54 mmol) and tetrakis(triphenylphosphine)palladium (1.9 g, 1.64 mmol) at ambient temperature. The mixture was heated to 1000C for 1 more hour. The reaction mixture was allowed to cool to ambient temperature and was quenched by addition of a mixture of toluene and aqueous ammonia (IM). The phases were separated and the aqueous layer was extracted with toluene. The combined organic phases were dried over sodium sulfate and concentrated. The residue was purified by column chromatography on silica gel (eluent: ethyl acetate / cyclohexane 1:2 to 1 :0) to give 3-amino-4-cyano-benzoic acid (2.94 g, 67% yield).
  • 13
  • [ 2840-29-1 ]
  • [ 544-92-3 ]
  • [ 887757-25-7 ]
  • 14
  • [ 2840-29-1 ]
  • [ 67-63-0 ]
  • [ 1249772-15-3 ]
  • 15
  • [ 2840-29-1 ]
  • [ 4559-70-0 ]
  • [ 1367551-68-5 ]
YieldReaction ConditionsOperation in experiment
41% With palladium on activated charcoal; potassium carbonate; In water; at 180℃; for 1h;Microwave irradiation; Standard conditions: iodobenzoic acid (0.55 mmol) , HP(0)Ph2, base, Pd/C, 0 (10 mL) , conventional heating, 100 C, 1 h. b 70 C.
  • 16
  • [ 655256-68-1 ]
  • [ 2840-29-1 ]
  • [ 1426531-15-8 ]
YieldReaction ConditionsOperation in experiment
With N1,N1-dimethyl-N2-((propylimino)methylene)ethane-1,2-diamine; benzotriazol-1-ol; In dichloromethane; for 24h;Inert atmosphere; Step 1 : 3-Amino-4-bromo-N-(2-(4-methylpiperazin-1 -yl)benzyl)benzamideN1 ,N1-dimethyl-N2-((propylimino)methylene)ethane-1 ,2-diamine (0.70 ml, 3.99 mmol) was added to a stirred solution / suspension of <strong>[2840-29-1]3-amino-4-bromobenzoic acid</strong> (719 mg, 3.33 mmol), (2-(4-methylpiperazin-1-yl)phenyl)methanamine (820 mg, 3.99 mmol) and HOBt (140 mg, 1.0 mmol) in dry DCM (20 ml) under argon. After 24 hrs the reaction mixture was diluted with DCM and washed several times with water. The solvent was removed in vacuo and the resulting yellow oil was triturated with DCM/ diethyl to give a yellow crystalline powder;LCMS: Rt 0.85 min; MS m/z 403.2 [M+H]+; Method 2minl_C_v0031 H NMR (400 MHz, CDCI3) delta 6.48 (1 H, d), 6.42 (1 H, br s), 7.30 (3H, m), 7.20 (1 H, d), 7.14 (1 H, t), 6.92 (1 H, d), 4.72 (2H, d), 4.23 (2H, br s), 3.02 (4H, br s(, 2.62 (4H, br s), 2.35 (3H, s)
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