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Chemical Structure| 580-20-1 Chemical Structure| 580-20-1
Chemical Structure| 580-20-1

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CAS No.: 580-20-1

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Product Details of [ 580-20-1 ]

CAS No. :580-20-1
Formula : C9H7NO
M.W : 145.16
SMILES Code : OC1=CC=C2C=CC=NC2=C1
MDL No. :MFCD00016730
Boiling Point : No data available
InChI Key :XCRPPAPDRUBKRJ-UHFFFAOYSA-N
Pubchem ID :135426866

Safety of [ 580-20-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P261-P280-P305+P351+P338

Calculated chemistry of [ 580-20-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 10
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 2.0
Num. H-bond donors 1.0
Molar Refractivity 43.77
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

33.12 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.42
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.98
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.94
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.19
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.01
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.71

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.66
Solubility 0.317 mg/ml ; 0.00219 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.3
Solubility 0.725 mg/ml ; 0.005 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-3.1
Solubility 0.115 mg/ml ; 0.000791 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.78 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.12

Application In Synthesis [ 580-20-1 ]

* 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 [ 580-20-1 ]

[ 580-20-1 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 580-20-1 ]
  • [ 58196-33-1 ]
YieldReaction ConditionsOperation in experiment
70% With sodium cyanoborohydride; In ethanol; at 20℃; for 4h; To a solution of 7-hydroxyquinoline (2 g, 13.8 mmol) in 30 mL EtOH is added NaCNBH3 (3.5 g, 55 mmol) in portions. After stirring at room temperature for 4 hr, the mixture is concentrated, extracted with EtOAc, and washed with brine. The organic layer is dried over Na2SO4 and evaporated. The crude product is purified on silica gel using hexane/EtOAc. Yield: 1.44 g (70%).
  • 2
  • [ 4964-76-5 ]
  • [ 580-20-1 ]
  • 3
  • [ 4964-76-5 ]
  • [ 580-20-1 ]
  • [ 128278-08-0 ]
  • 4
  • [ 580-20-1 ]
  • [ 74-88-4 ]
  • [ 4964-76-5 ]
YieldReaction ConditionsOperation in experiment
63% To a solution of sodium hydride (5.5 g, 137.50 mmol, 60percent) in N,N-dimethylformamide (150 ml) was added quinolin-7-ol (8 g, 55.1 1 mmol). The reaction was stirred for 1 h at 0°C in a water/ice bath. Then CH3I (7.84 g, 55.23 mmol) was added and the solution was stirred for an additional 1 h at room temperature. The reaction was then quenched by the addition of water/ice (700 ml) and extracted with ethyl acetate (3 x 200 ml). The organic layers were combined, dried over anhydrous sodium sulfate, and concentrated in vacuo to give a residue, which was purified by a silica gel column with 6 percent ethyl acetate in petroleum ether to afford 7-methoxyquinoline as a red oil (5.5 g, 63percent).LC/MS (ES, m/z): [M+H]+ 160.0'H-NMR (300 MHz, CDC13): delta 8.84 - 8.86 (m, 1H), 8.07 - 8.11 (m, 1H), 7.70 - 7.73 (t, / = 5.1 Hz, 1H), 7.44 (d, / = 2.4 Hz, 1H), 7.20 - 7.30 (m, 2H), 3.95 (s, 3H) Attorney Docket No. BIOE0009-401-PC
25% With caesium carbonate; In N,N-dimethyl-formamide; at 20℃; for 12h;Inert atmosphere; To a solution of quinolin-7-ol (5 g, 34.44 mmol) and Cs2CO3 (22.46 g, 68.89 mmol) in DMF (50 mL) was added iodomethane (2.1 mL, 34.44 mmol). The mixture was stirred at 20 °C for12 b under a nitrogen atmosphere. Water (100 mL) was added and the mixture was extracted with EtOAc (5OmL x 3). The combined organic layers were washed with brine (100 mE x 3), dried over anhydrous Na2SO4 and concentrated in vacuo. The cmde residue was purified by silica gel chromatography (petroleum ether EtOAc = 10: 1) to give the title compound (2.0 g, 25percent) as a yellow oil.
A suspension of NaH (16.1 g, 402 mmol) in anhydrousDMF (300 mL) was cooled to 0 °C with stirring under argon, compound 2-1 (20.0 g, 134 mmol) in anhydrous DMF (200 mL) was added and the mixture was stirred at 0 °C under argon for 1 hr. The mixture was then allowed to warm to rt and Mel (22.8 g, 161 mmol) was added. After stirring at rt for 1 hr, the reaction was quenched by adding ice water (3000 mL). The resulting mixture was extracted with EtOAc (500 mL x 3) and the combined organic extracts were washed with water and brine and dried with anhydrous MgSC^. The solvent was removed and the residue was dried in vacuo to give crude compound 2-2 (12.5 g, 65percent yield) as a brown oil. LC-MS (ESI): mlz 160 [M+H]+.
  • 5
  • [ 580-20-1 ]
  • [ 7664-93-9 ]
  • [ 7732-18-5 ]
  • [ 58196-33-1 ]
  • 6
  • [ 580-20-1 ]
  • [ 7732-18-5 ]
  • KOH-solution [ No CAS ]
  • [ 58196-33-1 ]
  • 7
  • [ 580-20-1 ]
  • [ 939-57-1 ]
  • C19H17NO [ No CAS ]
 

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