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[ CAS No. 19178-21-3 ]

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3d Animation Molecule Structure of 19178-21-3
Chemical Structure| 19178-21-3
Chemical Structure| 19178-21-3
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Product Details of [ 19178-21-3 ]

CAS No. :19178-21-3 MDL No. :MFCD16872923
Formula : C9H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :POZNQGBUFZFKPQ-UHFFFAOYSA-N
M.W :164.20 g/mol Pubchem ID :135431271
Synonyms :

Calculated chemistry of [ 19178-21-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.45
TPSA : 46.01 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.703 mg/ml ; 0.00428 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 0.66 mg/ml ; 0.00402 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.56
Solubility : 0.448 mg/ml ; 0.00273 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 19178-21-3 ]

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

Application In Synthesis of [ 19178-21-3 ]

* 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 [ 19178-21-3 ]
  • Downstream synthetic route of [ 19178-21-3 ]

[ 19178-21-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 68965-62-8 ]
  • [ 124-42-5 ]
  • [ 19178-21-3 ]
YieldReaction ConditionsOperation in experiment
71% With copper; sodium t-butanolate In N,N-dimethyl-formamide at 100℃; for 0.5 h; Microwave irradiation General procedure: A 10 mL microwave reaction tube was charged with the appropriate β-bromo α,β-unsaturated carboxylic acid 1 (0.5mmol) and amidine hydrochloride 2 (1 mmol), together withCu powder (0.05 mmol), t-BuONa (2 mmol), and DMF (3mL). The mixture was heated to 100 °C for 30 min by microwave irradiation (CEM Discover Microwave System) at 100 W initial power. The mixture was then cooled to r.t.and filtered through a short column of silica gel (CHCl3–MeOH) to remove inorganic salts. Evaporation of the solvent gave a crude mixture that was purified by TLC [silica gel 60 GF254 (Merck), CHCl3–MeOH].
Reference: [1] Applied Organometallic Chemistry, 2012, vol. 26, # 11, p. 576 - 582,7
[2] Synlett, 2013, vol. 24, # 20, p. 2705 - 2708
[3] Synlett, 2010, # 17, p. 2611 - 2616
  • 2
  • [ 124-42-5 ]
  • [ 19178-21-3 ]
Reference: [1] Patent: EP1142881, 2001, A1,
  • 3
  • [ 105550-62-7 ]
  • [ 19178-21-3 ]
Reference: [1] Synthesis, 1985, # 12, p. 1148 - 1149
  • 4
  • [ 124-42-5 ]
  • [ 1655-07-8 ]
  • [ 19178-21-3 ]
Reference: [1] Patent: US5234936, 1993, A,
  • 5
  • [ 143-37-3 ]
  • [ 1655-07-8 ]
  • [ 19178-21-3 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 842
[2] Journal of the American Chemical Society, 1958, vol. 80, p. 6609,6611
  • 6
  • [ 62360-62-7 ]
  • [ 19178-21-3 ]
Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 2, p. 483 - 485
  • 7
  • [ 1404219-84-6 ]
  • [ 19178-21-3 ]
Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 2, p. 483 - 485
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