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[ CAS No. 50735-34-7 ] {[proInfo.proName]}

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Chemical Structure| 50735-34-7
Chemical Structure| 50735-34-7
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Product Details of [ 50735-34-7 ]

CAS No. :50735-34-7 MDL No. :MFCD04117787
Formula : C7H7BrN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :POWKBBOOIZBIRZ-UHFFFAOYSA-N
M.W : 231.05 Pubchem ID :2763453
Synonyms :

Calculated chemistry of [ 50735-34-7 ]      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 : 1.0
Molar Refractivity : 47.62
TPSA : 65.21 ?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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.22
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.7 mg/ml ; 0.00303 mol/l
Class : Soluble
Log S (Ali) : -2.58
Solubility : 0.606 mg/ml ; 0.00262 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.6
Solubility : 0.578 mg/ml ; 0.0025 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 50735-34-7 ]

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 [ 50735-34-7 ]

* 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.

  • Upstream synthesis route of [ 50735-34-7 ]
  • Downstream synthetic route of [ 50735-34-7 ]

[ 50735-34-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 14667-47-1 ]
  • [ 50735-34-7 ]
YieldReaction ConditionsOperation in experiment
99% With bromine; sodium hydrogencarbonate In dichloromethane at 0 - 20℃; for 1 h; To a stirred solution of 2-amino-nicotinic acid methyl ester (2 g, 13.15 mmol) and sodium bicarbonate (2.2 g, 26.31 mmol) in DCM (30 mL) is added a solution of bromine (1.01 mL in DCM (20 mL) drop wise at 0° C.
The reaction mixture is stirred at room temperature for 1 hour.
The reaction mixture is quenched with sodium bisulfite solution (50 mL) and extracted with DCM (2*40 mL).
The combined organic layers are washed with brine (40 mL), dried over sodium sulphate, filtered, and evaporated under reduced pressure to give the title compound as a yellow solid (3 g, 99percent). LCMS m/z (79Br/81Br) 231/233 (M+H)+.
Reference： [1] Patent: US2017/29420, 2017, A1, . Location in patent: Paragraph 0034
  • 2
  • [ 67-56-1 ]
  • [ 52833-94-0 ]
  • [ 50735-34-7 ]
YieldReaction ConditionsOperation in experiment
94% at 80℃; for 18 h; Inert atmosphere To a solution of 2-amino-5-bromonicotinic acid 22 (1.0 g, 4.6 mmol)in MeOH (10 mL) was added sulphuric acid (2.0 mL, 36.8 mmol)dropwise and the mixture was stirred at 80 °C for 18 h. After completionmonitored by TLC, the solvent was removed under reduced pressure.The residue was neutralised with sat. NaHCO3 (aq.) and extracted withethyl acetate (3×20 mL). The combined organic layers were driedover MgSO4 and concentrated in vacuo to afford the product 23 as awhite powder (1.0 g, 94percent) without further purification. m.p.148–149 °C; Rf (CH2Cl2/MeOH 20:1): 0.55; 1H NMR (400 MHz, d6-DMSO): δ 8.24 (1H, d, J=2.4 Hz), 8.21 (1H, d, J=2.4 Hz), 6.68–6.19(2H, br.s), 3.89 (3H, s); 13C NMR (100 MHz, d6-DMSO): δ 166.6, 158.0,154.4, 142.0, 107.5, 106.1, 52.4. HRMS (ESI+) Calc. for C7H7N2O2Br [M+H]+ 230.9764/232.9743, found 230.9765/232.9745. IR (neat,cm?1): v 3425, 3131, 2918, 1704, 1620, 1223, 796, 526.
63%
Stage #1: for 0.25 h; Cooling with ice
Stage #2: at 80℃; for 8 h; Inert atmosphere		 Compound 1 (27.40 g, 126.88 mmol) obtained in Step 1 of Example 1 was placed in a well-dried 1000 mL three-neck round bottom flask and placed in a water bath containing ice water. 250 mL of methanol was added and stirred for 15 minutes. Sulfuric acid (125.80 mL, 2360.00 mmol) was slowly added dropwise thereto. The mixture was stirred for 8 hours at a temperature of 80 ° C under a stream of nitrogen. The product was poured into 1500 mL of ice water and neutralized with NaHCO 3 until the pH reached 7. Extraction with dichloromethane followed by column separation with 100percent dichloromethane. The resulting solid was dried to give compound 2 (18.5 g, 63percent yield).
Reference： [1] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 22, p. 5852 - 5869
[2] Patent: KR2018/82356, 2018, A, . Location in patent: Paragraph 0154; 0159-0161
  • 3
  • [ 67-56-1 ]
  • [ 52963-33-4 ]
  • [ 50735-34-7 ]
YieldReaction ConditionsOperation in experiment
36% at 75℃; for 48 h; 2. To a suspension of 2-amino-5-bromonicotinic acid hydrobromide (18.8 g, 60.0 mmol) in 150 mL of methanol was added cone, sulfuric acid (6 mL). The mixture was heated at 75 °C for 2 days, evaporated, diluted with water (100 mL), basified with solid sodium bicarbonate to pH 7-8, and extracted with ethyl acetate (3 x 100 mL). The extracts were washed with brine (50 mL), dried over sodium sulfate and filtered. The filtrate was dried in vacuo and the residue was purified by flash chromatography eluted with ethyl acetate/hexanes (1/4) to afford methyl 2-amino-5- bromonicotinate as a white solid in 36percent yield (5.0 g). 1H NMR (400 MHz, CDC13): δ 8.26 (d, J= 2.8 Hz, 1H), 8.23 (d, J= 2.8 Hz, 1H), 3.92 (s, 3H).
Reference： [1] Patent: WO2015/81257, 2015, A2, . Location in patent: Page/Page column 65-66
  • 4
  • [ 52833-94-0 ]
  • [ 18107-18-1 ]
  • [ 50735-34-7 ]
Reference： [1] Patent: WO2007/67416, 2007, A2, . Location in patent: Page/Page column 111
  • 5
  • [ 5345-47-1 ]
  • [ 50735-34-7 ]
Reference： [1] Patent: WO2015/81257, 2015, A2,
[2] Patent: KR2018/82356, 2018, A,
[3] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 22, p. 5852 - 5869
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