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[ CAS No. 15862-31-4 ] {[proInfo.proName]}

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Chemical Structure| 15862-31-4
Chemical Structure| 15862-31-4
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Product Details of [ 15862-31-4 ]

CAS No. :15862-31-4 MDL No. :MFCD00955628
Formula : C5H4BrN3O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OFXNHXMPRZDIDM-UHFFFAOYSA-N
M.W : 218.01 Pubchem ID :2734412
Synonyms :

Calculated chemistry of [ 15862-31-4 ]      Expand+

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 : 1.0
Molar Refractivity : 45.16
TPSA : 84.73 ?2

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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : -0.11
Log Po/w (SILICOS-IT) : -0.73
Consensus Log Po/w : 0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.47 mg/ml ; 0.00673 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.89 mg/ml ; 0.00408 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.91
Solubility : 2.71 mg/ml ; 0.0124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 15862-31-4 ]

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

Application In Synthesis of [ 15862-31-4 ]

* 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 [ 15862-31-4 ]

[ 15862-31-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 4214-76-0 ]
  • [ 15862-31-4 ]
YieldReaction ConditionsOperation in experiment
32%
Stage #1: at 20℃;
Stage #2: With sodium hydrogencarbonate In water; ethyl acetateSaturated solution		 Step a:
3-Bromo-5-nitropyridin-2-amine
To a solution of 5-nitro-pyridin-2-ylamine (30 g, 0.22 mol) in acetic acid (200 mL) at 10° C. was added Br2 (38 g, 0.24 mol) dropwise.
After addition, the mixture was stirred at 20° C. for 30 min.
The solid was filtered and then dissolved in ethyl acetate (200 mL).
The mixture was basified to pH 8-9 with saturated aqueous NaHCO3.
The organic layer was separated, and the aqueous layer was extracted with ethyl acetate (100 mL*3).
The combined organic layers were washed with water, brine, dried over Na2SO4 and concentrated under vacuum to afford 3-bromo-5-nitropyridin-2-amine (14.8 g, 32percent).
1H-NMR (CDCl3, 400 MHz) δ 8.94 (d, J=2.4 Hz, 1H), 8.50 (d, J=2.4 Hz, 1H), 5.67 (brs, 2H).
31% With N-Bromosuccinimide In toluene at 80℃; for 1 h; Inert atmosphere General procedure: Under an Ar atmosphere, N-chlorosuccinimide (0.53 g,3.95 mmol) was added to a solution of compound 1 (0.50 g,3.59 mmol) in anhydrous toluene (7.18 mL). The resulting reactionmixture was stirred at 80 C for 1 h. The reaction mixture wascooled to room temperature and 15 mL of H2O was added to thismixture. It was then extracted with EtOAc, washed with sat.NaHCO3 solution, brine, concentrated under vacuum, and purifiedby column chromatography (KANTO 60 N, Hex/EtOAc = 80/20 to60/40) to give a yellow solid 2a (0.40 g, 2.30 mmol, 64percent).
Reference： [1] Patent: US2009/253736, 2009, A1, . Location in patent: Page/Page column 25
[2] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 14, p. 3853 - 3860
[3] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1920, vol. 50, p. 494[4] Chemisches Zentralblatt, 1923, vol. 94, # III, p. 1021
[5] Zhurnal Obshchei Khimii, 1940, vol. 10, p. 1827,1836[6] Chemisches Zentralblatt, 1940, vol. 111, # II, p. 614
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Reference： [1] Chemische Berichte, 1928, vol. 61, p. 1230[2] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1928, vol. 60, p. 975
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