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[ CAS No. 5622-50-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5622-50-4
Chemical Structure| 5622-50-4
Chemical Structure| 5622-50-4
Structure of 5622-50-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5622-50-4 ]

CAS No. :5622-50-4 MDL No. :MFCD24558334
Formula : C12H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UYFORMVZTGTRMA-UHFFFAOYSA-N
M.W : 205.25 Pubchem ID :20618975
Synonyms :

Calculated chemistry of [ 5622-50-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.21
TPSA : 38.33 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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 1.19
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.61 mg/ml ; 0.00297 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.613 mg/ml ; 0.00299 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0352 mg/ml ; 0.000171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 5622-50-4 ]

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 [ 5622-50-4 ]

* 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 [ 5622-50-4 ]

[ 5622-50-4 ] Synthesis Path-Downstream   1~14

  • 2
  • [ 5622-50-4 ]
  • 2-{1-[(3-chlorophenyl)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}-N-(4-fluorophenyl)propanamide [ No CAS ]
  • 3
  • [ 5622-50-4 ]
  • 2-{1-[(3-chlorophenyl)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}-N-(4-fluorophenyl)propanamide [ No CAS ]
  • 2-{1-[(3-chlorophenyl)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}-N-(4-fluorophenyl)propanamide [ No CAS ]
  • 4
  • [ 5622-50-4 ]
  • 2-(1-(3-methylbutanoyl)-1,2,3,4-tetrahydroquinolin-6-yl)acetic acid [ No CAS ]
  • 5
  • [ 5622-50-4 ]
  • 2-(1-(3-methylbutanoyl)-1,2,3,4-tetrahydroquinolin-6-yl)acetyl chloride [ No CAS ]
  • 6
  • [ 5622-50-4 ]
  • N-(4-chlorophenyl)-2-(1-(3-methylbutanoyl)-1,2,3,4-tetrahydroquinolin-6-yl)acetamide [ No CAS ]
  • 7
  • [ 5622-50-4 ]
  • tert-butyl 6-(1-methoxy-1-oxopropan-2-yl)-3,4-dihydroquinoline-1-(2H)-carboxylate [ No CAS ]
  • 8
  • [ 5622-50-4 ]
  • 2-(1-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroquinolin-6-yl)propanoic acid [ No CAS ]
  • 9
  • [ 5622-50-4 ]
  • tert-butyl 6-(1-((4-fluorophenyl)amino)-1-oxopropan-2-yl)-3,4-dihydroquinoline-1-(2H)-carboxylate [ No CAS ]
  • 10
  • [ 5622-50-4 ]
  • N-(4-fluorophenyl)-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanamide [ No CAS ]
  • 11
  • [ 5622-50-4 ]
  • [ 108-12-3 ]
  • methyl 2-(1-(3-methylbutanoyl)-1,2,3,4-tetrahydroquinolin-6-yl)acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; at 0 - 20℃; for 2.0h;Inert atmosphere; To a stirred solution of methyl 2-(l,2,3,4-tetrahydroquinolin-6-yl)acetate (673 mg, 2.95 mmol) in DCM (10 mL) were added Et3N (1.4 mL, 10.10 mmol) and 3-methylbutanoyl chloride (534 mg, 4.43 mmol) dropwise at 0 C under nitrogen atmosphere. After the addition was finished the reaction was stirred at 20 C for 2 h and LCMS showed the reaction was complete. The mixture was quenched with MeOH (2 mL), then the solvent was removed in vacuo. The residue was re-dissolved in DCM (50 mL) and diluted with water (100 mL), extracted with DCM (30 mL chi 2), the combined organic layers were washed with brine (30 mL), dried over Na2SC>4, filtered and concentrated in vacuo. The residue was purified by column chromatography on silica gel (S1O2) (eluting with Petroleum ether/ethyl acetate =15: 1 to 5: 1) to give methyl 2-(l-(3-methylbutanoyl)-l,2,3,4-tetrahydroquinolin-6-yl)acetate as an oil. LCMS m/z (M+H+) calc'd 290.1, found 290.0
  • 12
  • [ 24424-99-5 ]
  • [ 5622-50-4 ]
  • tert-butyl 6-(2-methoxy-2-oxoethyl)-3,4-dihydroquinoline-1-(2H)-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In acetonitrile; at 20℃; for 24.0h; To a solution of methyl 2-(l,2,3,4-tetrahydroquinolin-6-yl)acetate (2000 mg, 9.74 mmol) in ACN (10 ml) was added BOC-anhydride (2.71 ml, 11.69 mmol) at RT. The reaction was monitored by TLC and the starting material was found converted after 24 h as shown by LCMS. The solvent was removed under vacuum and the residue was purified using Combi- Flash, eluting with Hexane/ethyl acetate: ethanol (3: 1) with starting hexane=100% and end Hexane = 20%. The desired product was obtained as an oil. LCMS m/z (M+H) calc'd: 306.1 ; found: 306.1.
  • 13
  • [ 5622-36-6 ]
  • [ 5622-50-4 ]
YieldReaction ConditionsOperation in experiment
With palladium 10% on activated carbon; hydrogen; In ethanol; at 50℃; under 1551.49 Torr; for 12h; To a solution of methyl 2-(quinolin-6-yl)acetate (700 mg, 3.30 mmol) in ethanol (20 mL) was added Pd/C (400 mg, 0.376 mmol)(10percent), and the reaction was stirred at 50 °C under 30 psi of hydrogen. The reaction was monitored by LCMS. After stirring for 12 h the reaction was finished. The catalyst was removed off by filtration, and the filtrate was concentrated in vacuo to give the title compound as an oil. LCMS m/z (M+H+) calc'd 206.1, found 206.0
  • 14
  • [ 5622-49-1 ]
  • [ 18107-18-1 ]
  • [ 5622-50-4 ]
YieldReaction ConditionsOperation in experiment
In dichloromethane; at 0℃; To a suspension of 2-(1,2,3, 4-tetrahydroquinolin-6-yl)acetic acid (1 g, 5.23 mmol) in DCM (5 ml) at 0 C was added trimethylsilyldiazomethane in hexane (7.84 ml, 15.69 mmol) dropwise. Gas was evolved from the reaction mixture during the addition. After the completion of addition, the mixture was concentrated and purified using flash column chromatography (eluting with hexane/ethyl acetate: ethanol = 3: 1, starting with 100% hexane, end with 20% hexane) to give the desired product as an oil. LCMS m/z (M+H) calc'd: 206.1 ; found: 206.1.
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