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[ CAS No. 1078-28-0 ] {[proInfo.proName]}

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Chemical Structure| 1078-28-0
Chemical Structure| 1078-28-0
Structure of 1078-28-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1078-28-0 ]

CAS No. :1078-28-0 MDL No. :MFCD00006761
Formula : C11H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :NAGJQQFMJKMXJQ-UHFFFAOYSA-N
M.W : 173.21 Pubchem ID :70648
Synonyms :

Calculated chemistry of [ 1078-28-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.18
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.2
TPSA : 22.12 ?2

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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 2.56
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 1.78
Log Po/w (SILICOS-IT) : 2.91
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.162 mg/ml ; 0.000933 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.368 mg/ml ; 0.00213 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.0107 mg/ml ; 0.0000615 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 1078-28-0 ]

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 [ 1078-28-0 ]

* 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 [ 1078-28-0 ]

[ 1078-28-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 92-55-7 ]
  • [ 1078-28-0 ]
  • (E)-6-Methoxy-2-[2-(5-nitrofuran-2-yl)vinyl]quinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With acetic anhydride; at 150℃; for 30h; General procedure: A mixture of 2-methylquinoline (5a, 0.14 g, 1 mmol), <strong>[92-55-7](5-nitrofuran-2-yl)methylene diacetate</strong> (0.72 g, 3 mmol) and acetic anhydride (30 mL) was heated at 150 C for 30 h (TLC monitoring). After cooling, the solvent was removed in vacuo to provide the crude product, which was purified by flash column chromatography (FC, silica gel use CH2Cl2 as eluent) to give 6a (0.22 g, 81%) as a yellow solid.
  • 2
  • [ 1078-28-0 ]
  • [ 5780-66-5 ]
  • C16H13N3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With toluene-4-sulfonamide; In toluene; at 120℃; for 12h;Inert atmosphere; A solution of 6-methoxy-2-methylquinoline (100 mg, 0.57 mmol), p-toluenesulfonamide (98.85 mg, 0.57 mmol) and pyrazine-2-carbaldehyde (61.5 mg, 0.57 mmol) in toluene (0.5 mL) was refluxed at 120° C. for 12 h in a reaction tube under nitrogen. After the mixture was cooled to room temperature, the solvent was removed under reduced pressure. Then the concentrate was purified by column chromatography with EtOAc/DCM (1:2, v/v) on silica gel, affording TZ-23-12 (127 mg, 85percent). 1H-NMR (400 MHz, CDCl3): delta 8.73 (d, J=1.3 Hz, 1H), 8.61-8.48 (m, 1H), 8.41 (d, J=2.5 Hz, 1H), 7.99 (dd, J=15.6, 8.9 Hz, 2H), 7.81 (dd, J=70.7, 15.9 Hz, 2H), 7.56 (d, J=8.5 Hz, 1H), 7.44-7.29 (m, 1H), 7.02 (d, J=2.8 Hz, 1H), 3.90 (s, 3H). 13C NMR (101 MHz, CDCl3) delta 158.00, 152.10, 150.82, 144.45, 144.36, 144.25, 143.24, 135.23, 134.77, 130.93, 128.79, 128.40, 122.74, 120.91, 104.99, 55.53.
  • 3
  • [ 6563-13-9 ]
  • [ 2181-42-2 ]
  • [ 14300-14-2 ]
  • [ 1078-28-0 ]
YieldReaction ConditionsOperation in experiment
With pyrrolidine; potassium-t-butoxide; In tetrahydrofuran; at 80℃; under 760.051 Torr; for 16h; General procedure: A coupling reaction between <strong>[6563-13-9]6-methoxyquinoline N-oxide</strong> (1a) and trimethylsulfonium iodide (2a) was performed. The results are shown in Table 1.As a result of screening various bases and solvents, the use of KOtBu base in THF promotes the coupling of 1a and 2a to be redox-neutral ( redox-neutral) and the reductive C2-methylated products 3a and 3aa were found to give in good yields (71%).After further optimization, it was found that the use of pyrrolidine as an additional base promotes a high level of yield (91%) and selectivity (15:1 ratio) for the production of 3a (entry 6).From the control entry 9, it was confirmed that the combination of KOtBu and pyrrolidine was essential for the binding of 1a and 2a.In addition, as shown in entry 10, 3a was formed in 95% yield within 3 hours with high chemical selectivity (18: 1).Satisfyingly, this transformation proceeded under mild reaction conditions (40 C.) to afford 3a with a selectivity of 20:1 ratio in 92% yield (entry 11).In addition, as a result of carrying out this reaction on a scale of 1 g, 3a was obtained in 84% yield with almost the same chemical selectivity of 20:1 (entry 12).
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