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[ CAS No. 50541-93-0 ] {[proInfo.proName]}

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Chemical Structure| 50541-93-0
Chemical Structure| 50541-93-0
Structure of 50541-93-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 50541-93-0 ]

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Product Details of [ 50541-93-0 ]

CAS No. :50541-93-0 MDL No. :MFCD00006504
Formula : C12H18N2 Boiling Point : -
Linear Structure Formula :- InChI Key :YUBDLZGUSSWQSS-UHFFFAOYSA-N
M.W : 190.28 Pubchem ID :415852
Synonyms :

Calculated chemistry of [ 50541-93-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.85
TPSA : 29.26 ?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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.08
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.63 mg/ml ; 0.00855 mol/l
Class : Soluble
Log S (Ali) : -1.59
Solubility : 4.92 mg/ml ; 0.0259 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.219 mg/ml ; 0.00115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 50541-93-0 ]

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 [ 50541-93-0 ]

* 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.

  • Downstream synthetic route of [ 50541-93-0 ]

[ 50541-93-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 50541-93-0 ]
  • [ 72411-89-3 ]
  • [ 72412-47-6 ]
  • 2
  • [ 50541-93-0 ]
  • [ 31872-62-5 ]
  • [ 842143-52-6 ]
YieldReaction ConditionsOperation in experiment
With sodium acetate; In ethanol; for 54h;Heating / reflux; A mixture of <strong>[31872-62-5]4-methoxy-3-nitropyridine</strong> (4.34 g, 28.1 MMOL), 4-AMINO-1- benzypiperidine (6.01 g, 30.9 MMOL), and NaOAc (2.31 g, 28.1 MMOL) in absolute ethanol (20 mL) was stirred at reflux for 54 h. The reaction mixture was cooled to ambient temperature and concentrated in vacuo. The residue was dissolved in CH2CI2 (100 mL) and washed with water (2 x 30 mL). The organic layer was dried over anhydrous MgS04 and concentrated in vacuo to provide the product (8. 78 g) as a dark yellow solid. 1 H NMR (400 MHz, CDCI3) 5 9.21 (s, 1 H), 8.26 (dd, J = 6.0, 0. 4 Hz, 1 H), 8.20 (broad d, J = 7.1 Hz, 1 H), 7.34-7. 25 (complex m, 5 H), 6.70 (d, J = 6.0 Hz, 1 H), 3.62-3. 53 (m, 1 H), 3.55 (s, 2 H), 2. 89-2. 79 (m, 2 H), 2.30-2. 20 (m, 2 H), 2.10-2. 00 (m, 2 H), 1.76-1. 65 (m, 2 H).
  • 3
  • [ 51171-02-9 ]
  • [ 50541-93-0 ]
  • [ 784155-40-4 ]
YieldReaction ConditionsOperation in experiment
In isopropyl alcohol;Heating / reflux; A mixture of methyl 2-bromopyrazine-3-carboxylate (J. Med. Chem. , 1969, 12, 285) (2.2 g, 10.1 mmol) and 4-AMINO-1-BENZYLPIPERIDINE (2.0 g, 10.5 mmol) was refluxed in 2- propanol overnight. Thin layer chromatography (10% methanol in ethyl acetate) showed the reaction was complete. The solvent was evaporated, and the crude product dissolved in chloroform (100 mL), which was washed with saturated sodium carbonate solution (20 ML), and dried over magnesium sulfate. The title compound was obtained as a gum (3.8 g). MS 327 (M+1).
  • 4
  • [ 18740-39-1 ]
  • [ 50541-93-0 ]
  • C18H19ClN4S [ No CAS ]
  • 5
  • [ 50541-93-0 ]
  • [ 546-43-0 ]
  • C27H38N2O2 [ No CAS ]
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