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[ CAS No. 486-73-7 ] {[proInfo.proName]}

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Chemical Structure| 486-73-7
Chemical Structure| 486-73-7
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Product Details of [ 486-73-7 ]

CAS No. :486-73-7 MDL No. :MFCD00006901
Formula : C10H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XAAKCCMYRKZRAK-UHFFFAOYSA-N
M.W : 173.17 Pubchem ID :68092
Synonyms :

Calculated chemistry of [ 486-73-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.7
TPSA : 50.19 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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : -0.03
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 1.41

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.311 mg/ml ; 0.00179 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.278 mg/ml ; 0.0016 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.147 mg/ml ; 0.000851 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 486-73-7 ]

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 [ 486-73-7 ]

* 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 [ 486-73-7 ]
  • Downstream synthetic route of [ 486-73-7 ]

[ 486-73-7 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 486-73-7 ]
  • [ 4494-18-2 ]
Reference: [1] Patent: US5554620, 1996, A,
[2] Polyhedron, 2016, vol. 109, p. 147 - 153
  • 2
  • [ 486-73-7 ]
  • [ 58022-21-2 ]
Reference: [1] Journal of the American Chemical Society, 1945, vol. 67, p. 1268
  • 3
  • [ 844-25-7 ]
  • [ 486-73-7 ]
Reference: [1] Journal of the American Chemical Society, 1945, vol. 67, p. 1268
[2] Journal of the Chemical Society, 1947, p. 129
[3] Chemische Berichte, 1913, vol. 46, p. 2927
  • 4
  • [ 119-65-3 ]
  • [ 486-73-7 ]
Reference: [1] Journal of the American Chemical Society, 1945, vol. 67, p. 1268
[2] Journal of the American Chemical Society, 1945, vol. 67, p. 1268
[3] Chemische Berichte, 1905, vol. 38, p. 3432
  • 5
  • [ 102249-93-4 ]
  • [ 486-73-7 ]
  • [ 102249-94-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1985, vol. 22, p. 1065 - 1070
  • 6
  • [ 1198-30-7 ]
  • [ 486-73-7 ]
Reference: [1] Chemische Berichte, 1913, vol. 46, p. 2927
[2] Chemische Berichte, 1913, vol. 46, p. 2927
  • 7
  • [ 844-25-7 ]
  • [ 486-73-7 ]
  • [ 1436-44-8 ]
Reference: [1] Chemische Berichte, 1905, vol. 38, p. 3432
  • 8
  • [ 67-56-1 ]
  • [ 486-73-7 ]
  • [ 27104-72-9 ]
YieldReaction ConditionsOperation in experiment
100% at 0 - 65℃; for 24 h; To a solution of isoquinoline-1-carboxylic acid (10 g, 57.74 mmol) in MeOH (150 mL) was added concentrated sulfuric acid (15 mL) at 0° C.
The mixture was warmed to 65° C. and stirred at 65° C. for 24 hours.
After cooling to RT, the reaction mixture was partitioned between DCM and saturated aqueous NaHCO3.
The organic layer was separated and dried over Na2SO4, and the solvent was evaporated under reduced pressure to give the title compound as a yellow oil (11.2 g, 100percent). ESI-MS m/z [M+H]+ 188.
49% for 16 h; Inert atmosphere; Reflux To a suspension of 1-isoquinoline carboxylic acid (3.00 g, 17.3 mmol) in MeOH (30 mL) was added SOCl2 (6.18 g, 3.79 mL, 52.0 mmol) via pipet. The resulting pale yellow solution was refluxed under a stream of nitrogen for 16 h. The solvent was then removed under vacuum affording pale yellow solids. The residue was dissolved into H2O (20 mL), neutralized with excess Na2CO3, and extracted with CH2Cl2 (4 * 20 mL). The organic extracts were combined, dried over Na2SO4, filtered, and the solvent removed by vacuum leaving behind a yellow oil. The oil was distilled under reduced pressure affording methyl 1-quinolinecarboxylate as a colorless oil (1.59 g, 49percent, bp = 144-145 °C, 700 mTorr).;1H NMR (CDCl3): 8.84 ppm (1H, d, J = 8.8 Hz); 8.63 ppm (1H, d, 5.6 Hz); 7.883 ppm (1H, d, J = 8.0 Hz); 7.83 ppm (1H, d, J = 5.6 Hz); 7.71 ppm (2H, m); 4.10 ppm (3H, s). 13C NMR (CDCl3): 166.35, 148.24, 141.65, 137.01, 130.65, 128.89, 127.20, 126.97, 126.46, 124.40, 53.06 ppm. IR (liquid film): 3055, 2951, 2849, 1720 cm-1.
Reference: [1] Patent: US2014/256734, 2014, A1, . Location in patent: Paragraph 0201-0203
[2] Organic Letters, 2005, vol. 7, # 17, p. 3609 - 3612
[3] Polyhedron, 2016, vol. 109, p. 147 - 153
  • 9
  • [ 486-73-7 ]
  • [ 27104-72-9 ]
Reference: [1] Patent: US5554620, 1996, A,
  • 10
  • [ 486-73-7 ]
  • [ 151004-93-2 ]
Reference: [1] Tetrahedron Asymmetry, 2007, vol. 18, # 12, p. 1428 - 1433
  • 11
  • [ 486-73-7 ]
  • [ 35264-05-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 3, p. 314 - 319
  • 12
  • [ 486-73-7 ]
  • [ 166591-85-1 ]
Reference: [1] European Journal of Medicinal Chemistry, 2001, vol. 36, # 3, p. 265 - 286
[2] Journal of Medicinal Chemistry, 1993, vol. 36, # 3, p. 314 - 319
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