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[ CAS No. 485-61-0 ] {[proInfo.proName]}

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Chemical Structure| 485-61-0
Chemical Structure| 485-61-0
Structure of 485-61-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 485-61-0 ]

CAS No. :485-61-0 MDL No. :MFCD00236478
Formula : C17H13NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :COBBNRKBTCBWQP-UHFFFAOYSA-N
M.W : 279.29 Pubchem ID :353825
Synonyms :
Rutamine

Calculated chemistry of [ 485-61-0 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.97
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.88
Log Po/w (XLOGP3) : 3.15
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 1.98
Log Po/w (SILICOS-IT) : 3.46
Consensus Log Po/w : 2.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.05
Solubility : 0.0247 mg/ml ; 0.0000883 mol/l
Class : Moderately soluble
Log S (Ali) : -3.67
Solubility : 0.0598 mg/ml ; 0.000214 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.44
Solubility : 0.00102 mg/ml ; 0.00000366 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.55

Safety of [ 485-61-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 485-61-0 ]

* 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.

  • Upstream synthesis route of [ 485-61-0 ]
  • Downstream synthetic route of [ 485-61-0 ]

[ 485-61-0 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 74054-38-9 ]
  • [ 74-88-4 ]
  • [ 485-61-0 ]
YieldReaction ConditionsOperation in experiment
95% With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 5 h; Inert atmosphere To a stirred solution of 2-benzo[1,3]dioxol-5-yl-1H-quinolin-4-one (6) (100 mg, 0.37 mmol) in N,N-Dimethyl formamide (5 mL) at room temperature under a dry N2 atmosphere, potassium carbonate (156 mg, 1.1 mmol) and methyl iodide (80 mg, 0.56 mmol) were added at room temperature. The reaction mixture was heated and stirred at 80 °C for 5 h. After completion (monitored by TLC), the mixture was then quenched with water and extracted with dichloromethane (315 mL). It was dried over anhydrous Na2SO4 and after evaporation of the solvent under reduced pressure, the crude product were purified by recrystallization from ethyl acetate to get Graveoline 100 mg (95percent) as an off-white solid. mp. 188.6–191.4 °C; IR (KBr, cm1):1621, 1599,1490, 1446, 1251, 1032, 751; Mass for C17H13NO3[M1], found 280.3; 1H NMR (400 MHz, CDCl3) (d ppm): 3.60 (s, 3H), 5.99 (s, 1H), 6.14 (s, 2H), 7.02 (d, 1H, J7.2 Hz), 7.08 (d, 1H, J8.0 Hz), 7.17 (s, 1H), 7.42–7.46 (m, 1H), 7.79 (d, 2H, J3.6 Hz), 8.22 (d, 1H, J8.0 Hz).; 13 C NMR (100 MHz, CDCl3) (d ppm); 37.35, 101.72, 108.64, 109.00, 112.64, 116.04, 122.76, 123.68, 126.68, 126.81, 129.43, 132.37, 141.97, 147.94, 148.77, 154.44, 177.59. The obtained product 1H and 13 C values are matched with standard values.[16]
Reference: [1] Synthetic Communications, 2018, vol. 48, # 20, p. 2635 - 2641
[2] Synthetic Communications, 1996, vol. 26, # 3, p. 495 - 501
  • 2
  • [ 83-54-5 ]
  • [ 5876-51-7 ]
  • [ 485-61-0 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 33, p. 13584 - 13587
  • 3
  • [ 6808-65-7 ]
  • [ 333-27-7 ]
  • [ 485-61-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1999, vol. 47, # 7, p. 1038 - 1039
[2] Heterocycles, 1985, vol. 23, # 9, p. 2375 - 2386
  • 4
  • [ 120-57-0 ]
  • [ 485-61-0 ]
Reference: [1] Heterocycles, 2006, vol. 69, # 1, p. 497 - 504
[2] Heterocycles, 2006, vol. 69, # 1, p. 497 - 504
  • 5
  • [ 4179-37-7 ]
  • [ 485-61-0 ]
Reference: [1] Synthetic Communications, 2018, vol. 48, # 20, p. 2635 - 2641
  • 6
  • [ 6808-65-7 ]
  • [ 485-61-0 ]
Reference: [1] Heterocycles, 2006, vol. 69, # 1, p. 497 - 504
  • 7
  • [ 2635-13-4 ]
  • [ 485-61-0 ]
Reference: [1] Heterocycles, 1985, vol. 23, # 9, p. 2375 - 2386
  • 8
  • [ 25054-53-9 ]
  • [ 485-61-0 ]
Reference: [1] Synthetic Communications, 2018, vol. 48, # 20, p. 2635 - 2641
[2] Synthetic Communications, 2018, vol. 48, # 20, p. 2635 - 2641
  • 9
  • [ 94-53-1 ]
  • [ 485-61-0 ]
Reference: [1] Synthetic Communications, 2018, vol. 48, # 20, p. 2635 - 2641
[2] Synthetic Communications, 2018, vol. 48, # 20, p. 2635 - 2641
  • 10
  • [ 93329-02-3 ]
  • [ 485-61-0 ]
Reference: [1] Journal of the Chemical Society, 1961, p. 4360 - 4361
  • 11
  • [ 94301-36-7 ]
  • [ 485-61-0 ]
Reference: [1] Journal of the Chemical Society, 1961, p. 4360 - 4361
  • 12
  • [ 40141-72-8 ]
  • [ 485-61-0 ]
Reference: [1] Journal of the Chemical Society, 1961, p. 4360 - 4361
  • 13
  • [ 75-93-4 ]
  • [ 74054-38-9 ]
  • [ 485-61-0 ]
Reference: [1] Journal of the Chemical Society, 1961, p. 4360 - 4361
  • 14
  • [ 3162-29-6 ]
  • [ 10328-92-4 ]
  • [ 485-61-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1982, vol. 19, p. 727 - 731
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