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[ CAS No. 7752-78-5 ] {[proInfo.proName]}

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Chemical Structure| 7752-78-5
Chemical Structure| 7752-78-5
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Product Details of [ 7752-78-5 ]

CAS No. :7752-78-5 MDL No. :MFCD07375143
Formula : C5H5BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :NEDJTEXNSTUKHW-UHFFFAOYSA-N
M.W : 173.01 Pubchem ID :14387744
Synonyms :

Calculated chemistry of [ 7752-78-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.7
TPSA : 25.78 Ų

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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 0.72
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 1.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.28
Solubility : 0.907 mg/ml ; 0.00524 mol/l
Class : Soluble
Log S (Ali) : -1.43
Solubility : 6.41 mg/ml ; 0.037 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.224 mg/ml ; 0.0013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 7752-78-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7752-78-5 ]

* 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 [ 7752-78-5 ]
  • Downstream synthetic route of [ 7752-78-5 ]

[ 7752-78-5 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 100707-39-9 ]
  • [ 7752-78-5 ]
YieldReaction ConditionsOperation in experiment
61% for 2 h; Reflux A mixture of compound 5-bromo-2-methylpyrimidine-4-carboxylic acid (350 mg,1.6 mmol) in xylene (5 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 v/v) to give compound 0601-120 (170 mg, 61 >) as a white solid. LCMS: 173 [M+l]+, 1H NMR (400 MHz, DMSO-d6): δ 2.59 (s, 3H), 8.87 (s, 2H).
61% for 2 h; Reflux A mixture of compound 5-bromo-2-methylpyrimidine-4-carboxylic acid (350 mg, 1.6 mmol) in xylene (5 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 v/v) to give compound 0601-120 (170 mg, 61percent) as a white solid. LCMS: 173 [M+1]+, 1H NMR (400 MHz, DMSO-d6): δ 2.59 (s, 3H), 8.87 (s, 2H).
61% for 2 h; Reflux A mixture of xylenes (5 mL) solution of compound 5-bromo-2-methyl-pyrimidine-4-carboxylic acid (350mg, 1.6mmol) was refluxed for 2 hours. After cooling, the mixture directly subjected to a silica column, petroleum ether, and then give the compound 0601-120 eluting with ethyl acetate in petroleum ether (5percent v / v) as a white solid (170mg, 61percent).
27.3% at 150℃; for 16 h; A solution of KR-i 3 (i .46 g, 6.76 mmol) in xylene (20 mL) was heated iSO 00 for i6 h. After cooling to r.t., the mixture was purified by column to give thedesired product KR-i4 (0.3 g, 27.3percent) as a pale yellow solid. ESI-MS (M+i):i73calc.forC5H5BrN2: i72.0.

Reference: [1] Patent: WO2011/130628, 2011, A1, . Location in patent: Page/Page column 176
[2] Patent: US2013/102595, 2013, A1, . Location in patent: Paragraph 0366
[3] Patent: JP2015/187145, 2015, A, . Location in patent: Paragraph 0320
[4] Patent: WO2014/131855, 2014, A1, . Location in patent: Page/Page column 56
[5] Collection of Czechoslovak Chemical Communications, 1949, vol. 14, p. 223,228
  • 2
  • [ 75-24-1 ]
  • [ 183438-24-6 ]
  • [ 7752-78-5 ]
YieldReaction ConditionsOperation in experiment
36.2% With tetrakis(triphenylphosphine) palladium(0) In 1,4-dioxane; toluene at 110℃; for 12 h; Preparation 70 5-bromo-2-methylpyrimidine A solution of 5-bromo-2-iodopyrimidine (400 mg, 1.404 mmol), MesAl (2 M in toluene, 1053 μ, 2.106 mmol) and tetrakistriphenylphosphinepalladium(O) (32.5 mg, 0.028 mmol) in dioxane (4680 μΚ) was heated at 1 10 °C for 12 h. Water was added and the aqueous layer was extracted with EtOAc (x3). The combined organic layers were washed with brine, dried over anhydrous sodium sulfate, and filtered, and the filtrate was evaporated in vacuo to give 5-bromo-2-methylpyrimidine (88 mg, 0.509 mmol, 36.2 percent yield) as a brown solid. NMR (500MHz, CHLOROFORM-d) δ 8.70 (s, 2H), 2.71 (s, 3H). MS (M+H)+: 174.91.
Reference: [1] Patent: WO2014/98831, 2014, A1, . Location in patent: Page/Page column 70; 71
[2] Patent: US2004/110785, 2004, A1, . Location in patent: Page 124
  • 3
  • [ 544-97-8 ]
  • [ 183438-24-6 ]
  • [ 7752-78-5 ]
Reference: [1] Patent: WO2014/75392, 2014, A1, . Location in patent: Page/Page column 66; 67
[2] Patent: WO2017/166104, 2017, A1, . Location in patent: Page/Page column 57-58
[3] Patent: WO2009/134668, 2009, A2, . Location in patent: Page/Page column 29
  • 4
  • [ 114078-88-5 ]
  • [ 143-37-3 ]
  • [ 7752-78-5 ]
Reference: [1] Journal of the American Chemical Society, 2011, vol. 133, # 31, p. 12285 - 12292
  • 5
  • [ 7752-78-5 ]
  • [ 124-38-9 ]
  • [ 5194-32-1 ]
Reference: [1] Heterocycles, 1994, vol. 38, # 6, p. 1375 - 1382
  • 6
  • [ 7752-78-5 ]
  • [ 35231-56-2 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1989, vol. 25, # 8, p. 913 - 919[2] Khimiya Geterotsiklicheskikh Soedinenii, 1989, # 8, p. 1094 - 1099
  • 7
  • [ 7752-78-5 ]
  • [ 1225223-42-6 ]
Reference: [1] Patent: US2014/155597, 2014, A1,
  • 8
  • [ 7752-78-5 ]
  • [ 1034924-06-5 ]
Reference: [1] Patent: WO2014/75392, 2014, A1, . Location in patent: Page/Page column 66; 67
[2] Patent: WO2017/166104, 2017, A1, . Location in patent: Page/Page column 57-58
  • 9
  • [ 7752-78-5 ]
  • [ 73183-34-3 ]
  • [ 1052686-67-5 ]
Reference: [1] Patent: WO2018/160889, 2018, A1, . Location in patent: Page/Page column 660; 661; 662
  • 10
  • [ 7752-78-5 ]
  • [ 1235451-38-3 ]
Reference: [1] Patent: WO2011/130628, 2011, A1,
[2] Patent: JP2015/187145, 2015, A,
[3] Patent: US2013/102595, 2013, A1,
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