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[ CAS No. 159451-66-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 159451-66-8
Chemical Structure| 159451-66-8
Structure of 159451-66-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 159451-66-8 ]

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Product Details of [ 159451-66-8 ]

CAS No. :159451-66-8 MDL No. :MFCD06411381
Formula : C10H13BrN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CKXAMCSVTNPSCZ-UHFFFAOYSA-N
M.W : 273.13 Pubchem ID :16217843
Synonyms :

Calculated chemistry of [ 159451-66-8 ]      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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 2.44
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 2.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.216 mg/ml ; 0.00079 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.189 mg/ml ; 0.000694 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 : 2.41

Safety of [ 159451-66-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 159451-66-8 ]

* 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.

  • Downstream synthetic route of [ 159451-66-8 ]

[ 159451-66-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 201230-82-2 ]
  • [ 159451-66-8 ]
  • [ 199296-40-7 ]
YieldReaction ConditionsOperation in experiment
100% With N,N,N,N,-tetramethylethylenediamine; hydrogen; catacxium A;palladium diacetate; In tetrahydrofuran; at 100℃; under 3750.38 Torr; for 16h; 6.0 g (21 .3 mmol) of (5-Bromo-pyridin-2-yl)-carbamic acid tert-butyl ester was dissolved in THF (55 mL). A solution of 4.9 mL (32 mmol) TMEDA, 241 mg (0.64 mmol)CataCxium A, and 48 mg (0.213 mmol) Pd(OAc)2 in THF (5 mL) was added and the mixture was treated with 5 bar synthesis gas at 100 C for 16 h.After cooling, the salts were filter off and the mixture was poured onto water (200 mL). The precipitated was filtered and rinsed with additional water to yield 4.8 g (quant.) HPLC: tR = 1 .2 min (YMC J'sphere ODS H 80 20 x 2.1 mm, 4 muetatauiota, A: H2O + 0.05 % TFA, B: MeCN, 4% - 95 % in 2.45 min, 1 mL/min, 30 C.
100% With N,N,N,N,-tetramethylethylenediamine; hydrogen; palladium diacetate; catacxium A; In tetrahydrofuran; at 100℃; under 3750.38 Torr; for 16h; EXAMPLE 2 (5-Formyl-pyridin-2-yl)-carbamic acid tert-butyl ester 6.0 g (21.3 mmol) of (5-Bromo-pyridin-2-yl)-carbamic acid tert-butyl ester was dissolved in THF (55 mL). A solution of 4.9 mL (32 mmol) TMEDA, 241 mg (0.64 mmol) CataCxium A, and 48 mg (0.213 mmol) Pd(OAc)2 in THF (5 mL) was added and the mixture was treated with 5 bar synthesis gas at 100 C. for 16 h. After cooling, the salts were filter off and the mixture was poured onto water (200 mL). The precipitated was filtered and rinsed with additional water to yield 4.8 g (quant.) HPLC: tR=1.2 min (YMC J'sphere ODS H 80 20*2.1 mm, 4 mum, A: H2O+0.05% TFA, B: MeCN, 4%-95% in 2.45 min, 1 mL/min, 30 C.
  • 2
  • [ 68-12-2 ]
  • [ 159451-66-8 ]
  • [ 199296-40-7 ]
YieldReaction ConditionsOperation in experiment
90% To a solution of (5-Bromo-pyridin-2-yl)-carbamic acid tert-butyl ester (1.0 g, 3.7 mmol, 1.0 equiv.) in dry THF (12 mL) at 0 C was added a2 M solution of i-PrMgCl in THF (1.85 mL, 3.7 mmol, 1.0 equiv.) during 5 min. The clear solution wasstirred at that temperature for an additional 5 min, and a 2.5 M solution of n-BuLi in hexanes (3 mL,7.5 mmol, 2.0 equiv.) was added dropwise during 5 min, while maintaining the temperature below20 C. The resulting mixture was stirred at that temperature for 0.5 h, dry DMF (0.27 g, 3.7 mmol,1.0 equiv.) in dry THF (5 mL) was added dropwise during 10 min. The resulting mixture was warmedto 20 C in 0.5 h and quenched with water (6 mL). After stirring the mixture below 20 C for 10 min,the phases were separated and the water phase was extracted one additional time with ethyl acetate.The resulting suspension was allowed to reach room temperature and fitered through a 0.5 1 cmpad of silica gel eluted with 10 mL of ethyl acetate. The ltrate was concentrated and the residue waspuried by ash chromatography on silica gel (eluent: petroleum ether/ethyl acetate = 10:1) to affordproduct 3a as white solid, 0.73 g (yield: 90%). 1H-NMR (600 MHz, DMSO) 10.42 (s, 1H), 9.94 (s, 1H),8.93-8.60 (m, 1H), 8.17 (dd, J = 8.8, 2.3 Hz, 1H), 7.99 (d, J = 8.8 Hz, 1H), 1.48 (s, 9H). 13C-NMR (151 MHz,DMSO) 191.18, 157.08, 152.82, 152.40, 138.23, 127.30, 112.23, 80.97, 28.37.
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