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[ CAS No. 257937-08-9 ] {[proInfo.proName]}

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Chemical Structure| 257937-08-9
Chemical Structure| 257937-08-9
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Product Details of [ 257937-08-9 ]

CAS No. :257937-08-9 MDL No. :MFCD01860257
Formula : C10H13BrN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RPPLNTUECLIOOI-UHFFFAOYSA-N
M.W : 273.13 Pubchem ID :10707388
Synonyms :

Calculated chemistry of [ 257937-08-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.18
TPSA : 51.22 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.348 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.417 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0406 mg/ml ; 0.000149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.14

Safety of [ 257937-08-9 ]

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

Application In Synthesis of [ 257937-08-9 ]

* 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 [ 257937-08-9 ]

[ 257937-08-9 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 98400-69-2 ]
  • [ 257937-08-9 ]
YieldReaction ConditionsOperation in experiment
52% tert-Butyl (3-bromopyridin-4-yl)carbamate (3f) (52%) was prepared from pyridine 2f (2.70 g, 13.9 mmol) [34]. White solid; mp 91-92 C. 1H NMR (400 MHz, CDCl3) delta 8.58 (s, 1H), 8.37 (d, J=5.6 Hz, 1H), 8.15 (d, J=5.6 Hz, 1H), 7.18 (s, 1H), 1.55 (s, 9H); 13C NMR (101 MHz, CDCl3) delta 151.6, 151.4, 149.4, 143.1, 113.1, 109.6, 82.4, 28.1 (3C).
  • 2
  • [ 504-24-5 ]
  • 6-(2,6-dichlorophenyl)-2-methanesulfinyl(or sulfonyl)-8-methyl-8H-pyrido<2,3-d>pyrimidin-7-one [ No CAS ]
  • [ 257937-08-9 ]
  • 3
  • [ 24424-99-5 ]
  • pentacarbonyl<1-<<(1R,2S,5R)-5-methyl-2-(1-methyl-1-phenylethyl)cyclohexyl>oxy>-(E)-3-phenyl-2-propenylidene>chromium [ No CAS ]
  • [ 257937-08-9 ]
  • 4
  • [ 13534-98-0 ]
  • [ 24424-99-5 ]
  • [ 257937-08-9 ]
YieldReaction ConditionsOperation in experiment
70% With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃; for 48h; tert-Butyl 3-bromopyridin-4-ylcarbamate To a solution of 4-amino-3-bromopyridine (1.0 g, 5.78 mmol) in THF (10 mL), DIPEA (1.1 mL, 6.36 mmol) and (Boc)20 (1.39 g, 6.36 mmol) were added. The reaction mixture was stirred at rt. for two days. It was then quenched with 1N HCl solution and extracted with ethyl acetate (2*50 mL). The organic layers were combined, dried (MgSO4), filtered and concentrated to give tert-butyl 3-bromopyridin-4-ylcarbamate as a yellowish thick oil, (1.1 g, 70% yield). MS m/z 273,275(MH+); 1H NMR (300 MHz, CDCl3)delta ppm 1.51 (s, 9 H) 7.14 (s, 1 H) 8.12 (d, J=5.49 Hz, 1 H) 8.34 (d, J=5.86 Hz, 1 H) 8.55 (s, 1 H).
37 g With triethylamine; In tetrahydrofuran; for 2h; To stirred a solution of 4-amino 3-bromo pyridine (10.0 g, 57.803 mmol) in THF (500 ml) were added triethylamine (8.8 g, 86.705 mmol) and Boc anhydride (37.89 g, 173.410 mmol). The reaction mixture was stirred for 2 h, before pouring into water (700 ml) and extracted with EtOAc (500 ml x 2), yielding ie/f-butyl (3- bromopyridin-4-yl)carbamate (37.0 g, 136.029 mmol). MS: 274.95 (M+2).
  • 5
  • [ 863579-14-0 ]
  • [ 257937-08-9 ]
  • [ 877281-08-8 ]
YieldReaction ConditionsOperation in experiment
38% With sodium carbonate; lithium chloride;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; at 80℃; Methyl 2-(4-(tert-butoxycarbonyl)pyridin-3-yl)-3-cyclohexyl-1H-indole-6-carboxylate To a mixture of methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate (383 mg, 1.0 mmol), <strong>[257937-08-9]tert-butyl 3-bromopyridin-4-ylcarbamate</strong> (328 mg, 1.2 mmol) and LiCl (84.8 mg, 2.0 mmol), in ethanol (3 mL) and toluene (3 mL) was added, 2M aqueous Na2CO3 (1.25 mL, 2.5 mmol) solution. The mixture was then degassed by the application of vacuum followed by flushing with N2.Pd(PPh3)4 (58 mg, 0.05 mmol) was then added and the reaction was heated at 80 C. overnight. The resultant mixture was then filtered and concentrated under vacuum, and the product residue was purified by Prep. reverse phase HPLC to afford the title compound as an off-white solid, (170 mg, 38% yield). MS m/z 450(MH+); 1H NMR (300 MHz, CDCl3) delta ppm 1.15-1.33 (m, 13 H) 1.63-1.98 (m, 6 H) 2.45 (m, 1 H) 3.92 (s, 3 H) 6.94 (s, 1 H) 7.75-7.89 (m, 2 H) 8.17 (s, 1 H) 8.21 (d, J=5.86 Hz, 1 H) 8.37 (s, 1 H) 8.45 (d, J=5.86 Hz, 1 H) 9.45 (s, 1 H).
  • 6
  • [ 2917-46-6 ]
  • [ 257937-08-9 ]
  • [ 1622406-75-0 ]
  • 7
  • [ 2917-46-6 ]
  • [ 257937-08-9 ]
  • [ 1622406-56-7 ]
  • 9
  • [ 257937-08-9 ]
  • [ 1622407-04-8 ]
  • 10
  • [ 21581-91-9 ]
  • [ 257937-08-9 ]
  • [ 1622406-94-3 ]
  • 11
  • [ 106-96-7 ]
  • [ 257937-08-9 ]
  • tert-butyl (3-bromopyridin-4-yl)(prop-2-yn-1-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% With sodium hydride; In N,N-dimethyl-formamide; tert-Butyl (3-bromopyridin-4-yl)(prop-2-yn-1-yl)carbamate (4f) (69%) was prepared by alkylation of carbamate 3f (1.90 g, 6.95 mmol) with propargyl bromide [34] . It was obtained as a brown oil after chromatography on SiO2 (eluent, 1:1 petroleum ether/diethyl ether). 1H NMR (400 MHz, CDCl3) delta 8.80 (s, 1H), 8.55 (d, J = 5.1 Hz, 1H), 7.36 (bs, 1H), 4.71 (bs, 1H), 4.08 (bs, 1H), 2.25 (s, 1H), 1.43 (s, 9H); 13C NMR (101 MHz, CDCl3) delta 153.2, 152.6, 149.5, 147.8, 125.2, 121.7, 82.3, 78.5, 73.1, 37.8, 28.2 (3C).
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