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[ CAS No. 870997-85-6 ] {[proInfo.proName]}

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Chemical Structure| 870997-85-6
Chemical Structure| 870997-85-6
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Product Details of [ 870997-85-6 ]

CAS No. :870997-85-6 MDL No. :MFCD09999770
Formula : C6H5BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GXXIHPZAIYKHGG-UHFFFAOYSA-N
M.W : 217.02 Pubchem ID :49761581
Synonyms :

Calculated chemistry of [ 870997-85-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.3
TPSA : 76.21 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.07
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : -0.93
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 1.03 mg/ml ; 0.00475 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.736 mg/ml ; 0.00339 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.9
Solubility : 2.74 mg/ml ; 0.0126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 870997-85-6 ]

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

Application In Synthesis of [ 870997-85-6 ]

* 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 [ 870997-85-6 ]
  • Downstream synthetic route of [ 870997-85-6 ]

[ 870997-85-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 870997-85-6 ]
  • [ 669066-89-1 ]
Reference: [1] Patent: US2016/289229, 2016, A1, . Location in patent: Paragraph 0627; 0628
  • 2
  • [ 669066-89-1 ]
  • [ 870997-85-6 ]
YieldReaction ConditionsOperation in experiment
95%
Stage #1: With sodium hydroxide In water for 5 h; Reflux
Stage #2: at 0℃;
Step 2: 3-Amino-5-bromo-pyridine-2-carboxylic acid To a 100 mL round bottom flask, 3-amino-5-bromo-pyridine-2-carboxylic acid amide (1.05 g, 0.0049 mol) and aqueous sodium hydroxide solution (0.98 g in 10 mL water, 0.0245 mol) was added. The reaction mixture was stirred at reflux temperature for 5 h. The volatiles were evaporated under reduced pressure to get the residue. The residue was neutralized to pH = 7.0, using 2N HC1 at 0°C to obtain the precipitate. The precipitate was filtered and dried to get the title compound as light yellow solid [1 g, 95percent]. 1H NMR (300 MHz, DMSO-d6): δ 7.65 (d, J = 2.1 Hz, 1H), 7.20 (d, J = 2.1 Hz, 1H), 7.01-7.16 (brs, 2H); LC-MS (ESI): Calculated mass: 215.9; Observed mass: 217.0 [M+H]+ (RT: 0.43 min).
95% for 5 h; Reflux To a 100 mL round bottom flask, 3-amino-5-bromo-pyridine-2-carboxylic acid amide (1.05 g, 0.0049 mol) and aqueous sodium hydroxide solution (0.98 g in 10 mL water, 0.0245 mol) were added. The reaction mixture was stirred at reflux temperature for 5 hours. The volatiles were evaporated under reduced pressure to provide the residue. The residue was neutralized to pH 7.0, using 2N HCl at 0° C. to obtain the precipitate. The precipitate was filtered and dried to provide the title compound as light yellow solid (1 g, 95percent). 1H NMR (300 MHz, DMSO-d6): δ 7.65 (d, J=2.1 Hz, 1H), 7.20 (d, J=2.1 Hz, 1H), 7.01-7.16 (br s, 2H); LC-MS (ESI): Calculated mass: 216.0; Observed mass [M+H]+: 217.0. (RT: 0.43 min).
55%
Stage #1: at 100℃; for 20 h;
Stage #2: at 0℃;
(5) Production of 3-amino-5-bromopyridine-2-carboxylic acid: 3-Amino-5-bromopyridine-2-carboxamide (216 mg, 1.0 mmol) was dissolved in concentrated hydrochloric acid (3 mL), and stirred at 100°C for 20 hours. After cooled to 0°C, water (10 mL) was added to it and controlled to have a pH of 7 with sodium hydrogencarbonate solution added thereto. The resulting gray solid was taken out through filtration and dried to obtain the intended compound (119 mg, 55 percent).
Reference: [1] Patent: WO2012/58671, 2012, A1, . Location in patent: Page/Page column 117-118
[2] Patent: US2014/38952, 2014, A1, . Location in patent: Page/Page column 0180-0181
[3] Patent: EP1757594, 2007, A1, . Location in patent: Page/Page column 77
[4] Patent: WO2008/76425, 2008, A1, . Location in patent: Page/Page column 33
[5] Patent: WO2008/130600, 2008, A2, . Location in patent: Page/Page column 56
  • 3
  • [ 573675-25-9 ]
  • [ 870997-85-6 ]
Reference: [1] Patent: WO2012/58671, 2012, A1,
[2] Patent: US2014/38952, 2014, A1,
[3] Patent: WO2008/76425, 2008, A1,
[4] Patent: WO2008/130600, 2008, A2,
  • 4
  • [ 870997-85-6 ]
  • [ 74-88-4 ]
  • [ 1072448-08-8 ]
Reference: [1] Patent: WO2016/193812, 2016, A1, . Location in patent: Paragraph 00293
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