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[ CAS No. 1192-58-1 ] {[proInfo.proName]}

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Chemical Structure| 1192-58-1
Chemical Structure| 1192-58-1
Structure of 1192-58-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1192-58-1 ]

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Product Details of [ 1192-58-1 ]

CAS No. :1192-58-1 MDL No. :MFCD00003087
Formula : C6H7NO Boiling Point : -
Linear Structure Formula :CH3C4H3NCHO InChI Key :OUKQTRFCDKSEPL-UHFFFAOYSA-N
M.W : 109.13 Pubchem ID :14504
Synonyms :

Calculated chemistry of [ 1192-58-1 ]      Expand+

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 : 22.0 ?2

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) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : 0.84
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 0.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.2
Solubility : 6.84 mg/ml ; 0.0627 mol/l
Class : Very soluble
Log S (Ali) : -0.49
Solubility : 35.3 mg/ml ; 0.323 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.05
Solubility : 9.66 mg/ml ; 0.0885 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1192-58-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

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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