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[ CAS No. 103040-78-4 ] {[proInfo.proName]}

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Chemical Structure| 103040-78-4
Chemical Structure| 103040-78-4
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Product Details of [ 103040-78-4 ]

CAS No. :103040-78-4 MDL No. :MFCD08063213
Formula : C10H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :DZXVXEFSGHJKHI-UHFFFAOYSA-N
M.W : 174.20 Pubchem ID :17039870
Synonyms :

Calculated chemistry of [ 103040-78-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.64
TPSA : 48.14 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.645 mg/ml ; 0.0037 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.04 mg/ml ; 0.00599 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.0597 mg/ml ; 0.000343 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 103040-78-4 ]

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 [ 103040-78-4 ]

* 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.

  • Downstream synthetic route of [ 103040-78-4 ]

[ 103040-78-4 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 103754-61-6 ]
  • [ 103040-78-4 ]
YieldReaction ConditionsOperation in experiment
With methanol; nickel at 80℃; Hydrogenation;
YieldReaction ConditionsOperation in experiment
4-Chlor-7-methoxychinolin, NH3;
  • 3
  • [ 103040-78-4 ]
  • [ 16315-59-6 ]
  • [ 220843-92-5 ]
YieldReaction ConditionsOperation in experiment
In ethyl acetate 55 55. 55. 1-(4-N,N-Dimethylaminophenyl)-3-(7-methoxy)quinolin-4-ylurea hydrochloride From 4-N,N-dimethylaminophenyl isocyanate (0.089 g) and 4-amino-7-methoxyquinoline (Spaeth et al, Chem. Ber., 1924, 57, 1250) (0.087 g) the title compound (0.044 g), after column chromatography (silica gel, 20→100% ethyl acetate/hexane eluant) and conversion to the HCl salt, was prepared according to the method of Example 15. 1H NMR δ: 3.08 (6H, s), 4.00 (3H, s), 7.51-7.66 (6H, m), 8.59 (1H, d, J 6.9 Hz), 8.87 (1H, d, J 6.9 Hz), 9.10 (1H, d, J 9.3 Hz), 11.18 (1H, bs), 11.30 (1H, bs). m/z (API+): 337 (MH+).
  • 4
  • [ 49612-23-9 ]
  • [ 103040-78-4 ]
YieldReaction ConditionsOperation in experiment
55% With sodium tetrahydroborate; nickel dichloride In methanol at 20℃; for 5h;
  • 5
  • [ 103040-78-4 ]
  • [ 1051316-40-5 ]
  • [ 1051314-80-7 ]
YieldReaction ConditionsOperation in experiment
40% With triethylamine; HATU In N,N-dimethyl-formamide at 40℃; for 8h; 50 Example 50; N-(7-Methoxyquinolin-4-yl)-2-(2-oxo-5-(thiophen-2-yl)pyridin-l(2H)- yl)acetamide.To a solution of 7-methoxyquinolin-4-amine (0.13 g, 0.77 mmol) and 2-(2-oxo-5- (thiophen-2-yl)pyridin-l(2H)-yl)acetic acid (0.15 g, 0.64 mmol) in 5 mL of DMF at rt was added triethylamine (0.13 ml, 0.96 mmol) followed by HATU (0.44 g, 1.1 mmol) solid. The reaction was then heated up to 40 0C for 8 hours and was cooled to rt and diluted with 60 mL of EtOAc and 30 mL of satd. NaHCO3 (aq.) soultion. The organic phase was separated, washed with 30 mL of brine and dried over Na2SO4 and concentrated in vacuo. The residue was purified by a silica gel column chromatography (EtOAc to 10% MeOH/EtOAc) to give white (0.10 g, 40% yield). MS (ESI pos. ion) m/z (MH+): 392.1. Calc'd Exact Mass for C2IH17N3O3S: 391.1.
  • 6
  • [ 103040-78-4 ]
  • [ 872277-46-8 ]
  • [ 1051314-81-8 ]
YieldReaction ConditionsOperation in experiment
11% With triethylamine; HATU In N,N-dimethyl-formamide at 40℃; for 8h; 51 Example 51; 2-(5-Bromo-2-oxopyridin-l(2H)-yl)-N-(7-methoxyquinolin-4-yl)acetamide.To a solution of 7-methoxyquinolin-4-amine (0.275 g, 2 mmol) and 2-(5-bromo-2- oxopyridin-l(2H)-yl)acetic acid (0.273 g, 1 mmol) in 5 mL of DMF at rt was added triethylamine (0.2 ml, 2 mmol) followed by HATU (0.7 g, 2 mmol) solid. The reaction was then heated up to 40 0C for 8 hours and was cooled to rt and diluted with 60 mL of EtOAc and 30 mL of satd. NaHCO3 soultion. The organic phase was separated, washed with 30 mL of brine and dried over Na2SO4 and concentrated in vacuo. The residue was purified by a silica gel column chromatography (EtOAc to 10% MeOH/EtOAc) to give a white solid (0.05 g, 11% yield). MS (ESI pos. ion) m/z (MH+): 388.0. Calc'd Exact Mass for C17Hi4BrN3O3: 387.02.
  • 7
  • [ 536-90-3 ]
  • [ 103040-78-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: ethanol / 1 h / 90 °C 1.2: 2 h / 90 °C 2.1: diphenylether / 0.08 h / Reflux 3.1: trichlorophosphate / 0.33 h / 140 °C 4.1: ammonium hydroxide; zinc(II) chloride / 1.5 h / 160 - 180 °C / 15376.5 Torr / Microwave irradiation
Multi-step reaction with 6 steps 1: 1 h / 110 °C 2: diphenylether / 1 h / Reflux 3: sodium hydroxide / water / 1 h / Reflux 4: diphenylether / 1 h / Reflux 5: trichlorophosphate / 0.33 h / 140 °C 6: ammonium hydroxide; zinc(II) chloride / 1.5 h / 160 - 180 °C / 15376.5 Torr / Microwave irradiation
  • 8
  • [ 56881-19-7 ]
  • [ 103040-78-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: diphenylether / 1 h / Reflux 2: sodium hydroxide / water / 1 h / Reflux 3: diphenylether / 1 h / Reflux 4: trichlorophosphate / 0.33 h / 140 °C 5: ammonium hydroxide; zinc(II) chloride / 1.5 h / 160 - 180 °C / 15376.5 Torr / Microwave irradiation
  • 9
  • [ 63463-15-0 ]
  • [ 103040-78-4 ]
  • 10
  • [ 28027-17-0 ]
  • [ 103040-78-4 ]
  • 11
  • [ 82121-05-9 ]
  • [ 103040-78-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: trichlorophosphate / 0.33 h / 140 °C 2: ammonium hydroxide; zinc(II) chloride / 1.5 h / 160 - 180 °C / 15376.5 Torr / Microwave irradiation
  • 12
  • [ 68500-37-8 ]
  • [ 103040-78-4 ]
  • 13
  • [ 213699-52-6 ]
  • [ 103040-78-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: diphenylether / 0.08 h / Reflux 2: trichlorophosphate / 0.33 h / 140 °C 3: ammonium hydroxide; zinc(II) chloride / 1.5 h / 160 - 180 °C / 15376.5 Torr / Microwave irradiation
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