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[ CAS No. 50358-38-8 ] {[proInfo.proName]}

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Chemical Structure| 50358-38-8
Chemical Structure| 50358-38-8
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Product Details of [ 50358-38-8 ]

CAS No. :50358-38-8 MDL No. :MFCD12067881
Formula : C10H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :LTDUAVSGOSFGMV-UHFFFAOYSA-N
M.W : 174.20 Pubchem ID :459671
Synonyms :

Calculated chemistry of [ 50358-38-8 ]      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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 1.15 mg/ml ; 0.00662 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 2.71 mg/ml ; 0.0156 mol/l
Class : Very 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 : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 50358-38-8 ]

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

Application In Synthesis of [ 50358-38-8 ]

* 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 [ 50358-38-8 ]

[ 50358-38-8 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 75-44-5 ]
  • [ 50358-38-8 ]
  • 6,6'-dimethoxy-1,1'-dimethyl-5,5'-ureylene-bis-quinolinium; bis-methyl sulfate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium acetate Erwaermen des Reaktionsprodukts in Nitrobenzol mit Dimethylsulfat;
  • 2
  • [ 50358-38-8 ]
  • [ 2684-02-8 ]
  • 6-methoxy-8-phenylazo-[5]quinolylamine [ No CAS ]
  • 3
  • [ 50358-38-8 ]
  • [ 2154-66-7 ]
  • 4-(5-amino-6-methoxy-[8]quinolylazo)-benzenesulfonic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With acetic acid
  • 4
  • [ 50358-38-8 ]
  • [ 5425-62-7 ]
  • (4-[<i>N</i>-(6-methoxy-[5]quinolyl)-glycyl]-amino}-phenyl)-arsonic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide
  • 5
  • [ 50358-38-8 ]
  • [ 108-24-7 ]
  • <i>N</i>-(6-methoxy-[5]quinolyl)-acetamide [ No CAS ]
  • 6
  • [ 50358-38-8 ]
  • [ 110-13-4 ]
  • 5-(2,5-dimethyl-pyrrol-1-yl)-6-methoxy-quinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
With ethanol; acetic acid
  • 7
  • [ 50358-38-8 ]
  • [ 124-40-3 ]
  • 1-(6-methoxy-[5]quinolyl)-3,3-dimethyl-triazene [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; sodium carbonate; sodium nitrite
  • 8
  • [ 50358-38-8 ]
  • [ 104-77-8 ]
  • <i>N</i>,<i>N</i>-diethyl-<i>N</i>'-(6-methoxy-[5]quinolyl)-propanediyldiamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With ammonia; sodium amide
  • 9
  • [ 50358-38-8 ]
  • [ 79-04-9 ]
  • [ 860197-06-4 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; acetone
  • 10
  • [ 50358-38-8 ]
  • [ 121-60-8 ]
  • <i>N</i>-acetyl-sulfanilic acid-(6-methoxy-[5]quinolylamide) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate; acetone
  • 11
  • [ 50358-38-8 ]
  • 6-hydroxy-quinoline-5-diazonium-betaine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; sodium nitrite
  • 14
  • [ 7647-01-0 ]
  • [ 50358-38-8 ]
  • 6-methoxy-1,2,3,4-tetrahydro-[5]quinolylamine [ No CAS ]
  • 15
  • [ 50358-38-8 ]
  • 8-(4-ethoxy-phenylazo)-6-methoxy-[5]quinolylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; acetic acid
  • 17
  • [ 5263-87-6 ]
  • [ 50358-38-8 ]
YieldReaction ConditionsOperation in experiment
36% With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; 3,6‐di‐tert‐butyl‐9‐mesityl‐10‐phenylacridin‐10‐ium tetrafluoroborate; oxygen; ammonium carbamate In water; 1,2-dichloro-ethane at 23℃; for 24h; Irradiation; regioselective reaction;
Multi-step reaction with 2 steps 1: 85 percent / fuming nitric acid / 0.5 h 2: tin; HCl / ethanol / 1 h / Heating
Multi-step reaction with 2 steps 1: 85 percent / HNO3 2: 59 percent / Sn, HCl
1 5-Amino-6-methoxyquinoline EXAMPLE 1 5-Amino-6-methoxyquinoline Commercially available 6-methoxyquinoline (13.80 g) was nitrated according to the procedure of Campbell, et. al. (J. Am. Chemo Soc., 1946, 68, 1559) to give 5-nitro-6-methoxyquinoline (17.51 g). This crude product was directly reduced according to the procedure of Jacobs, et. al. (J. Am. Chem. Soc., 1920, 42, 2278) to give 5-amino-6-methoxyquinoline (6.25 g). M.p. 152.5°-154.5° C.
Multi-step reaction with 2 steps 1: ammonium peroxydisulfate; tris(1,10-phenathrolinyl)ruthenium(II) hexafluorophosphate / acetonitrile; water / 24 h / 23 °C / Irradiation; Schlenk technique; Inert atmosphere 2: pyrrolidine / 12 h / 70 °C

  • 18
  • [ 50358-38-8 ]
  • <i>N</i>,<i>N</i>-diethyl-glycine-(6-methoxy-[5]quinolylamide) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: K2CO3; acetone 2: benzene / 100 °C
  • 19
  • [ 98203-04-4 ]
  • [ 50358-38-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: methanol 2: palladium/charcoal; methanol / Hydrogenation
  • 20
  • C15H13N2O(1+) [ No CAS ]
  • [ 50358-38-8 ]
YieldReaction ConditionsOperation in experiment
64 mg With pyrrolidine at 70℃; for 12h;
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