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Chemical Structure| 1192-58-1 Chemical Structure| 1192-58-1

Structure of 1192-58-1

Chemical Structure| 1192-58-1

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CAS No.: 1192-58-1

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Product Details of [ 1192-58-1 ]

CAS No. :1192-58-1
Formula : C6H7NO
M.W : 109.13
SMILES Code : O=CC1=CC=CN1C
MDL No. :MFCD00003087
InChI Key :OUKQTRFCDKSEPL-UHFFFAOYSA-N
Pubchem ID :14504

Safety of [ 1192-58-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H227-H315-H319-H335
Precautionary Statements:P305+P351+P338

Computational Chemistry of [ 1192-58-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 8
Num. arom. heavy atoms 5
Fraction Csp3 0.17
Num. rotatable bonds 1
Num. H-bond acceptors 1.0
Num. H-bond donors 0.0
Molar Refractivity 31.08
TPSA ?

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

22.0 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.29
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

0.46
Log Po/w (WLOGP)?

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

0.84
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.

-0.18
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

0.95
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.67

Water Solubility

Log S (ESOL):?

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

-1.2
Solubility 6.84 mg/ml ; 0.0627 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-0.49
Solubility 35.3 mg/ml ; 0.323 mol/l
Class?

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

Very 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

-1.05
Solubility 9.66 mg/ml ; 0.0885 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

 No
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.

-6.64 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

1.0 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)

 1.0

Application In Synthesis of [ 1192-58-1 ]

* 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 [ 1192-58-1 ]

[ 1192-58-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1192-58-1 ]
  • [ 76-05-1 ]
  • [ 162167-97-7 ]
  • <i>C</i>-[1-(1-methyl-1<i>H</i>-pyrrol-2-ylmethyl)-piperidin-3-yl]-methylamine; compound with trifluoro-acetic acid [ No CAS ]
  • 2
  • [ 1192-58-1 ]
  • [ 766-36-9 ]
  • 3-ethyl-4-methyl-5-(1-methylpyrrol-2-ylmethylidene)-3-pyrrolin-2-one [ No CAS ]
  • 3
  • [ 1192-58-1 ]
  • [ 7210-76-6 ]
  • [ 1585956-61-1 ]
YieldReaction ConditionsOperation in experiment
68% With acetic acid;Reflux; General procedure: A solution of 1 (0.93 g, 5 mmol) and the appropriate aldehyde (5 mmol) in gl. acetic acid (15 mL) was refluxed for 6-8 h. The solid product separated upon cooling was filtered, washed with cold ethanol, dried and recrystallized. Physicochemical and analytical data are recorded in Table 3. IR (cm-1): 1690 - 1675 (C=O), 1640 - 1630 (C=N).
  • 4
  • [ 1192-58-1 ]
  • [ 6882-68-4 ]
  • 14-(N-methylpyrrol-2-ylmethylene)sophoridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
23% A 100mL round-bottomed flask was charged with <strong>[6882-68-4]sophoridine</strong> (1.24g, 5mmol), NaH (2.4g, 100mmol) and 50mL anhydrous tetrahydrofuran. The solution was stirred at room temperature for 1h and then N-substituted pyrrole-2-carboxyaldehyde 2 (2a-2u) (5mmol) was added followed by reflux for 48h. Reaction mixture was cooled and poured into water slowly (100mL). Reaction mixture was then extracted with dichloromethane (3×40mL). The organic phase was dried with anhydrous Na2SO4 and concentrated to give crude product. The residue was purified by silica gel flash column chromatography (methanol/dichloromethane, 1%) to afford 3a-3u in 23%-54% yields.
23% With sodium hydride; In tetrahydrofuran; at 85℃; for 36h; 2.4 g (100 mmol) of sodium hydride and 50 mL of anhydrous tetrahydrofuran were added to a 100 mL round bottom flask.Stir well, add 1.24 g (5 mmol) of <strong>[6882-68-4]sophoridine</strong>, slowly warm to 85 C, add 0.654 g (6 mmol) of N-methyl-2-pyrrolidine, and react for 36 h to the end point (TLC detection).After cooling to room temperature, excess sodium hydride was neutralized by dropwise addition of 3N hydrochloric acid.Dichloromethane extraction (40 mL×3), the organic phase was combined, dried over anhydrous Na2SO4.(V dichloromethane: V methanol = 50:1) was purified to give 0.389 g of light brown solid powder LYL-01: 14-(N-methyl-2-pyrrol-2-ylmethylene)<strong>[6882-68-4]sophoridine</strong>: yield 23%;
 

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