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[ CAS No. 1072-97-5 ] {[proInfo.proName]}

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Chemical Structure| 1072-97-5
Chemical Structure| 1072-97-5
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Product Details of [ 1072-97-5 ]

CAS No. :1072-97-5 MDL No. :MFCD00006323
Formula : C5H5BrN2 Boiling Point : -
Linear Structure Formula :C5H3N(NH2)Br InChI Key :WGOLHUGPTDEKCF-UHFFFAOYSA-N
M.W : 173.01 Pubchem ID :70622
Synonyms :

Calculated chemistry of [ 1072-97-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.34
TPSA : 38.91 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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 0.99
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.659 mg/ml ; 0.00381 mol/l
Class : Soluble
Log S (Ali) : -1.94
Solubility : 2.01 mg/ml ; 0.0116 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.531 mg/ml ; 0.00307 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 1072-97-5 ]

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

Application In Synthesis of [ 1072-97-5 ]

* 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 [ 1072-97-5 ]
  • Downstream synthetic route of [ 1072-97-5 ]

[ 1072-97-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1072-97-5 ]
  • [ 356560-80-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 12, p. 3614 - 3627
[2] European Journal of Organic Chemistry, 2005, # 17, p. 3761 - 3765
[3] Patent: WO2013/127266, 2013, A1,
[4] Patent: WO2013/127267, 2013, A1,
[5] Patent: WO2013/127268, 2013, A1,
[6] Patent: WO2013/130935, 2013, A1,
[7] Patent: WO2013/130943, 2013, A1,
[8] Patent: WO2008/128953, 2008, A1,
[9] Patent: WO2004/43940, 2004, A1,
[10] Patent: WO2005/116029, 2005, A1,
[11] Patent: KR2018/131662, 2018, A,
  • 2
  • [ 1072-97-5 ]
  • [ 947248-52-4 ]
Reference: [1] Patent: WO2018/17435, 2018, A1,
  • 3
  • [ 1072-97-5 ]
  • [ 97674-02-7 ]
  • [ 1189169-37-6 ]
YieldReaction ConditionsOperation in experiment
66% With bis-triphenylphosphine-palladium(II) chloride In toluene at 130℃; for 16 h; Inert atmosphere 5-Bromo-2-iodopyrimidine (10 g, 35.1 mmol) and tributyl(1-ethoxyethenyl)- stannane (15.85 g, 43.88 mmol) were dissolved in anhydrous toluene (500 mL) and purged with nitrogen for 10 minutes. Dichlorobis(triphenylphosphine)palladium(II) (1.23 g, 1.76 mmol) was added and the mixture was stirred at 130°C for 16 h. The reaction mixture was cooled to room temperature and water (29 mL) was added, followed by 6MHC1 (106 mL), then the mixture was stirred vigorously at room temperature for 4 h. The solvent was removed in vacuo and the pH of the mixture was adjusted to pH 7 by the addition of saturated aqueous sodium hydrogencarbonate solution (500 mL). The mixture was extracted with ethyl acetate (3 x 350 mL). The combined organic extracts were dried over magnesium sulfate, filtered and concentrated in vacuo. The crude material waspurified on silica gel, eluting with 20-100percent ethyl acetate in heptane, to afford the title compound (2.99 g, 66 percent) as a gold-coloured solid. LCMS m/z 20 1/203.
Reference: [1] Patent: WO2015/86506, 2015, A1, . Location in patent: Page/Page column 125
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