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[ CAS No. 1170979-26-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1170979-26-6
Chemical Structure| 1170979-26-6
Chemical Structure| 1170979-26-6
Structure of 1170979-26-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1170979-26-6 ]

CAS No. :1170979-26-6 MDL No. :MFCD18073413
Formula : C11H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UIZKPZCHRURLRV-UHFFFAOYSA-N
M.W : 202.21 Pubchem ID :58525535
Synonyms :

Calculated chemistry of [ 1170979-26-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.43
TPSA : 65.21 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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.57
Consensus Log Po/w : 1.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.727 mg/ml ; 0.0036 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.57 mg/ml ; 0.00282 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0763 mg/ml ; 0.000378 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 1170979-26-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1170979-26-6 ]

* 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 [ 1170979-26-6 ]

[ 1170979-26-6 ] Synthesis Path-Downstream   1~21

  • 1
  • [ 1170979-26-6 ]
  • [ 1167411-68-8 ]
  • [ 1132797-79-5 ]
YieldReaction ConditionsOperation in experiment
95% With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide
  • 2
  • 2-azidomethyl-3-(3-nitrophenyl)acrylic acid methyl ester [ No CAS ]
  • [ 1170979-26-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N-Bromosuccinimide / dichloromethane / 20 °C / Irradiation 2: hydrogen; palladium 10% on activated carbon / methanol / 20 °C
  • 3
  • [ 503073-34-5 ]
  • [ 1170979-26-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 1,4-diaza-bicyclo[2.2.2]octane; sodium azide / water; tetrahydrofuran / 3 h / 20 °C 2: N-Bromosuccinimide / dichloromethane / 20 °C / Irradiation 3: hydrogen; palladium 10% on activated carbon / methanol / 20 °C
  • 4
  • 6-nitroquinoline-3-carboxylic acid methyl ester [ No CAS ]
  • [ 1170979-26-6 ]
YieldReaction ConditionsOperation in experiment
With palladium 10% on activated carbon; hydrogen In methanol at 20℃;
  • 5
  • [ 1170979-26-6 ]
  • C29H27N5O8 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 4-methyl-morpholine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / dichloromethane / 4 h / 20 °C 2: lithium hydroxide / water; tetrahydrofuran / 4 h / 20 °C
  • 6
  • [ 1170979-26-6 ]
  • C26H22N4O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 4-methyl-morpholine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / dichloromethane / 4 h / 20 °C 2: lithium hydroxide / water; tetrahydrofuran / 4 h / 20 °C
  • 7
  • [ 1170979-26-6 ]
  • C27H24N4O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 4-methyl-morpholine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / dichloromethane / 4 h / 20 °C 2: lithium hydroxide / water; tetrahydrofuran / 4 h / 20 °C
  • 8
  • [ 1170979-26-6 ]
  • C28H26N4O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 4-methyl-morpholine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / dichloromethane / 4 h / 20 °C 2: lithium hydroxide / water; tetrahydrofuran / 4 h / 20 °C
  • 9
  • [ 1170979-26-6 ]
  • C46H39N9O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 4-methyl-morpholine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / dichloromethane / 4 h / 20 °C 2: lithium hydroxide / water; tetrahydrofuran / 4 h / 20 °C 3: N,N,N',N'-tetramethylchloroformamidinium hexafluorophosphate; 1-methyl-1H-imidazole / N,N-dimethyl-formamide / 24 h / 20 °C
  • 10
  • [ 1170979-26-6 ]
  • C43H34N8O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 4-methyl-morpholine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / dichloromethane / 4 h / 20 °C 2: lithium hydroxide / water; tetrahydrofuran / 4 h / 20 °C 3: N,N,N',N'-tetramethylchloroformamidinium hexafluorophosphate; 1-methyl-1H-imidazole / N,N-dimethyl-formamide / 24 h / 20 °C
  • 11
  • [ 1170979-26-6 ]
  • C44H36N8O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 4-methyl-morpholine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / dichloromethane / 4 h / 20 °C 2: lithium hydroxide / water; tetrahydrofuran / 4 h / 20 °C 3: N,N,N',N'-tetramethylchloroformamidinium hexafluorophosphate; 1-methyl-1H-imidazole / N,N-dimethyl-formamide / 24 h / 20 °C
  • 12
  • [ 1170979-26-6 ]
  • C45H38N8O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 4-methyl-morpholine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / dichloromethane / 4 h / 20 °C 2: lithium hydroxide / water; tetrahydrofuran / 4 h / 20 °C 3: N,N,N',N'-tetramethylchloroformamidinium hexafluorophosphate; 1-methyl-1H-imidazole / N,N-dimethyl-formamide / 24 h / 20 °C
  • 13
  • [ 1170979-26-6 ]
  • [ 56074-20-5 ]
  • C31H31N5O8 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 4-methyl-morpholine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide In dichloromethane at 20℃; for 4h;
  • 14
  • [ 124-04-9 ]
  • [ 1170979-26-6 ]
  • C28H26N4O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 4-methyl-morpholine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide In dichloromethane at 20℃; for 4h;
  • 15
  • [ 111-16-0 ]
  • [ 1170979-26-6 ]
  • C29H28N4O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 4-methyl-morpholine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide In dichloromethane at 20℃; for 4h;
  • 16
  • [ 505-48-6 ]
  • [ 1170979-26-6 ]
  • C30H30N4O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 4-methyl-morpholine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide In dichloromethane at 20℃; for 4h;
  • 17
  • [ 24424-99-5 ]
  • [ 1170979-26-6 ]
  • [ 1350750-62-7 ]
YieldReaction ConditionsOperation in experiment
80% Stage #1: di-<i>tert</i>-butyl dicarbonate; C11H10N2O2 With N-ethyl-N,N-diisopropylamine; thiourea In tetrahydrofuran at 20℃; for 16h; Stage #2: di-<i>tert</i>-butyl dicarbonate In tetrahydrofuran at 70℃; for 3h; 1 Methyl 6-((tert-butoxycarbonyl)amino)quinoline-3-carboxylate. Step-1: To a solution of compound-7.1 (150 mg, 0.742 mmol) in tetrahydro- furan (4 mL) were added thiourea (5.6 mg, 0.074 mmol), DIPEA (47.9 mg, 0.371 mmol) and boc anhydride (177 mg, 0.816 mmol) and the resulting reaction mixture was stirred at room temperature for 16 h. The progress of the reaction was monitored by LCMS and showed 25 % of product formation. The solvent was removed from the reaction mixture and another 5 eq of boc anhydride and 1.5 mL of THF were added and heated the reaction mixture to 70 °C and stirred for 3 h and LCMS analysis indicates 95% formation of product. Then solvent was removed under reduced pressure and the residue was dissolved in ethyl acetate and washed with water and dried over anhydrous sodium sulfate, filtered and evaporated under reduced pressure to yield crude compound and it was Purified by 12 g flash column with 0-50%EA:Hex to elute the product then 100% EA to elute un-reacted starting material. The product fractions were distilled under reduced pressure to yield pure compound as a white color compound-7.2 (180 mg, 80%). (+esi)[M+H]+=303.2.
80% Stage #1: di-<i>tert</i>-butyl dicarbonate; C11H10N2O2 With N-ethyl-N,N-diisopropylamine; thiourea In tetrahydrofuran at 20℃; for 16h; Stage #2: di-<i>tert</i>-butyl dicarbonate In tetrahydrofuran at 70℃; for 3h; 1 Methyl 6-((tert-butoxycarbonyl)amino)quinoline-3-carboxylate. Step-1: To a solution of compound-7.1 (150 mg, 0.742 mmol) in tetrahydro- furan (4 mL) were added thiourea (5.6 mg, 0.074 mmol), DIPEA (47.9 mg, 0.371 mmol) and boc anhydride (177 mg, 0.816 mmol) and the resulting reaction mixture was stirred at room temperature for 16 h. The progress of the reaction was monitored by LCMS and showed 25 % of product formation. The solvent was removed from the reaction mixture and another 5 eq of boc anhydride and 1.5 mL of THF were added and heated the reaction mixture to 70 °C and stirred for 3 h and LCMS analysis indicates 95% formation of product. Then solvent was removed under reduced pressure and the residue was dissolved in ethyl acetate and washed with water and dried over anhydrous sodium sulfate, filtered and evaporated under reduced pressure to yield crude compound and it was Purified by 12 g flash column with 0-50%EA:Hex to elute the product then 100% EA to elute un-reacted starting material. The product fractions were distilled under reduced pressure to yield pure compound as a white color compound-7.2 (180 mg, 80%). (+esi)[M+H]+=303.2.
  • 18
  • [ 1170979-26-6 ]
  • [ 1167411-68-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: thiourea; N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 16 h / 20 °C 1.2: 3 h / 70 °C 2.1: water monomer; sodium hydroxide / tetrahydrofuran
  • 19
  • [ 1170979-26-6 ]
  • tert-butyl (3-((4-(1,4-oxazepane-4-carbonyl)phenyl)carbamoyl)quinolin-6-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: thiourea; N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 16 h / 20 °C 1.2: 3 h / 70 °C 2.1: water monomer; sodium hydroxide / tetrahydrofuran 3.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C / Sealed tube
  • 20
  • [ 1170979-26-6 ]
  • N-(4-(1,4-oxazepane-4-carbonyl)phenyl)-6-aminoquinoline-3-carboxamide hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: thiourea; N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 16 h / 20 °C 1.2: 3 h / 70 °C 2.1: water monomer; sodium hydroxide / tetrahydrofuran 3.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C / Sealed tube 4.1: hydrogenchloride / water monomer / 0.33 h / Sonication
  • 21
  • [ 1170979-26-6 ]
  • tert-butyl (3-((4-(diethylcarbamoyl)phenyl)carbamoyl)quinolin-6-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: thiourea; N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 16 h / 20 °C 1.2: 3 h / 70 °C 2.1: water monomer; sodium hydroxide / tetrahydrofuran 3.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; N-[3-(N,N-dimethylamino)-propyl]-N'-ethyl-carbodiimide hydrochloride / N,N-dimethyl-formamide / 20 °C
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