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[ CAS No. 1235450-86-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1235450-86-8
Chemical Structure| 1235450-86-8
Chemical Structure| 1235450-86-8
Structure of 1235450-86-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1235450-86-8 ]

CAS No. :1235450-86-8 MDL No. :MFCD11870588
Formula : C7H7BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FTBWYCGHGSATOE-UHFFFAOYSA-N
M.W : 231.05 Pubchem ID :66977702
Synonyms :

Calculated chemistry of [ 1235450-86-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.46
TPSA : 63.08 Ų

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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.71 mg/ml ; 0.00307 mol/l
Class : Soluble
Log S (Ali) : -2.53
Solubility : 0.688 mg/ml ; 0.00298 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.485 mg/ml ; 0.0021 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 1235450-86-8 ]

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 [ 1235450-86-8 ]

* 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 [ 1235450-86-8 ]
  • Downstream synthetic route of [ 1235450-86-8 ]

[ 1235450-86-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1235450-86-8 ]
  • [ 873331-73-8 ]
YieldReaction ConditionsOperation in experiment
38% for 2 h; Reflux A mixture of 5-Bromo-2-ethylpyrimidine-4-carboxylic acid (5.6 g, 24.3 mmol) in xylene (50 mL) was refluxed for 2h. After cooling, the mixture was applied directly to a silica column, which was eluted with petroleum ether, then ethyl acetate in petroleum ether (5percent) to give compound 0601-121 (1.7 g, 38percent) as a yellow liquid. 1H NMR (400 MHz, DMSO-de): 1.26 (t, J = 7.6 Hz, 3H), 2.87 (q, J= 7.6 Hz, 2H), 8.90 (s, 2H).
38% for 2 h; Reflux A mixture of 5-Bromo-2-ethylpyrimidine-4-carboxylic acid (5.6 g, 24.3 mmol) in xylene (50 mL) was refluxed for 2 h. After cooling, the mixture was applied directly to a silica column, which was eluted with petroleum ether, then ethyl acetate in petroleum ether (5percent) to give compound 0601-121 (1.7 g, 38percent) as a yellow liquid. 1H NMR (400 MHz, DMSO-d6): 1.26 (t, J=7.6 Hz, 3H), 2.87 (q, J=7.6 Hz, 2H), 8.90 (s, 2H).
38% for 2 h; Reflux A mixture of xylenes (50 mL) solution of 5-bromo-2-ethyl-4-carboxylic acid (5.6g, 24.3mmol) was refluxed for 2 hours. After cooling, the mixture directly applied to a silica column, petroleum ether, then compound 0601-121 eluting with ethyl acetate (5percent) in petroleum ether as a yellow liquid (1.7 g, 38percent).
Reference: [1] Patent: WO2011/130628, 2011, A1, . Location in patent: Page/Page column 178
[2] Patent: US2013/102595, 2013, A1, . Location in patent: Paragraph 0373
[3] Patent: JP2015/187145, 2015, A, . Location in patent: Paragraph 0326
  • 2
  • [ 766-38-1 ]
  • [ 3599-89-1 ]
  • [ 1235450-86-8 ]
YieldReaction ConditionsOperation in experiment
37%
Stage #1: With sodium ethanolate In ethanol at 55℃;
Stage #2: With sodium ethanolate In ethanol
Sodium (356 mg, 15.5 mmol) was carefully added to ethanol (5.9 mL) to prepare sodium ethoxide solution in ethanol. The above freshly prepared ethanol solution (3.5 mL) was added to a stirred suspension of propionimidamide hydrochloride (1.05 g, 9.69 mmol). The mixture was warmed to 55 °C, then the heating bath was removed and a solution of mucobromic acid (1 g, 3.87 mmol) in ethanol was added dropwise at a rate which maintained a constant temperature, followed by a further sodium ethoxide solution (2 mL). After cooling, the mixture was filtered and evaporated to a residue which was shaken vigorously with hydrochloric acid (2 M x 2.4 mL). The brown precipitate was filtered off and washed with cold water, then freeze-dried to give 5-Bromo-2-ethylpyrimidine-4- carboxylic acid (330 mg, 37percent) as a yellow solid. LCMS: 231 [M+l]+, 1H NMR (400 MHz, DMSO-de): δ 1.25 (t, J= 7.6 Hz, 3H), 2.88 (q, J= 7.6 Hz, 2H), 9.05 (s, 1H).
37% at 55℃; Sodium (356 mg, 15.5 mmol) was carefully added to ethanol (5.9 mL) to prepare sodium ethoxide solution in ethanol. The above freshly prepared ethanol solution (3.5 mL) was added to a stirred suspension of propionimidamide hydrochloride (1.05 g, 9.69 mmol). The mixture was warmed to 55° C., then the heating bath was removed and a solution of mucobromic acid (1 g, 3.87 mmol) in ethanol was added dropwise at a rate which maintained a constant temperature, followed by a further sodium ethoxide solution (2 mL). After cooling, the mixture was filtered and evaporated to a residue which was shaken vigorously with hydrochloric acid (2 M×2.4 mL). The brown precipitate was filtered off and washed with cold water, then freeze-dried to give 5-Bromo-2-ethylpyrimidine-4-carboxylic acid (330 mg, 37percent) as a yellow solid. LCMS: 231 [M+1]+, 1H NMR (400 MHz, DMSO-d6): δ 1.25 (t, J=7.6 Hz, 3H), 2.88 (q, J=7.6 Hz, 2H), 9.05 (s, 1H).
37% With sodium ethanolate In ethanol at 55℃; Sodium (356 mg, 15.5 mmol) was added carefully ethanol (5.9 mL) to prepare a sodium ethoxide solution in ethanol. Freshly prepared ethanol solution of above-described (3.5mL), was added to a stirred suspension of propionamide imide amide hydrochloride (1.05g, 9.69mmol). The mixture was allowed to warm to 55 , then, the heating bath was removed Mukoboron acid in ethanol (1g, 3.87mmol) was dropped in the solution the rate at which a constant temperature is maintained, and then, further sodium ethoxide solution (2mL ) was added. After cooling, evaporated residue by filtration future was vigorously shaken with hydrochloric acid (2Mx2.4mL). The brown precipitate was removed by filtration, and washed with cold water and then lyophilized to give 5-bromo-2-ethyl-4-carboxylate as a yellow solid (330mg, 37percent).
Reference: [1] Patent: WO2011/130628, 2011, A1, . Location in patent: Page/Page column 178
[2] Patent: US2013/102595, 2013, A1, . Location in patent: Paragraph 0372
[3] Patent: JP2015/187145, 2015, A, . Location in patent: Paragraph 0325
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