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[ CAS No. 215950-19-9 ] {[proInfo.proName]}

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Chemical Structure| 215950-19-9
Chemical Structure| 215950-19-9
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Product Details of [ 215950-19-9 ]

CAS No. :215950-19-9 MDL No. :MFCD22575146
Formula : C9H18N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HPSNOVOYRZPVAW-UHFFFAOYSA-N
M.W : 186.25 Pubchem ID :23499459
Synonyms :

Calculated chemistry of [ 215950-19-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.25
TPSA : 32.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 0.26
Log Po/w (WLOGP) : -0.03
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : -0.1
Consensus Log Po/w : 0.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.96
Solubility : 20.4 mg/ml ; 0.11 mol/l
Class : Very soluble
Log S (Ali) : -0.51
Solubility : 57.6 mg/ml ; 0.309 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.56
Solubility : 50.9 mg/ml ; 0.274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 215950-19-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 215950-19-9 ]

* 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 [ 215950-19-9 ]
  • Downstream synthetic route of [ 215950-19-9 ]

[ 215950-19-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 68947-43-3 ]
  • [ 6638-79-5 ]
  • [ 215950-19-9 ]
YieldReaction ConditionsOperation in experiment
80%
Stage #1: With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In DMF (N,N-dimethyl-formamide) for 63 h;
Stage #2: With sodium hydroxide In water
1-Methylisonipecotic acid (5.5 g, 38.4 mmol) was dissolved in dimethylformamide (100 ml) with heating. Diisopropylethylamine (8.0 ml, 46.1 mmol), 1-hydroxybenzotriazole (5.2 g, 38.4 mmol), and N,O-dimethylhydroxylamine hydrochloride (4.1 g, 42.2 mmol) were added and the reaction mixture was stirred 5 min. 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (7.4 g, 38.4 mmol) was added and the resulting homogeneous solution was stirred for 63 hours at ambient temperature. The solvent was removed under reduced pressure. The residue was dissolved in water and the solution was basified to pH 9 with 5N sodium hydroxide solution. This aqueous solution was extracted with methylene chloride then saturated with sodium chloride and extracted with chloroform/isopropanol (3/1). The combined organic extracts were dried over sodium sulfate and the solvent was removed under reduced pressure to give 9.5 g of a yellow liquid. Purification by flash chromatography (silica gel, methylene chloride:methanol:ammonium hydroxide, 100:10:1) gave 5.7 g (80percent) of product as a light yellow liquid. [00381] MS (m/e): 186(M+). [00382] Analysis for C9H18N2O2:
Reference: [1] Patent: US6777428, 2004, B1, . Location in patent: Page column 24-25
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