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[ CAS No. 35794-11-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 35794-11-7
Chemical Structure| 35794-11-7
Structure of 35794-11-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 35794-11-7 ]

CAS No. :35794-11-7 MDL No. :MFCD00005996
Formula : C7H15N Boiling Point : -
Linear Structure Formula :C5H9N(CH3)2 InChI Key :IDWRJRPUIXRFRX-UHFFFAOYSA-N
M.W : 113.20 Pubchem ID :118259
Synonyms :

Calculated chemistry of [ 35794-11-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.37
TPSA : 12.03 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.5
Solubility : 3.58 mg/ml ; 0.0317 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 4.71 mg/ml ; 0.0416 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.57
Solubility : 3.02 mg/ml ; 0.0267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 35794-11-7 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 35794-11-7 ]

* 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 [ 35794-11-7 ]

[ 35794-11-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 35794-11-7 ]
  • [ 1227934-69-1 ]
  • [ 1227934-71-5 ]
  • [ 1227934-84-0 ]
YieldReaction ConditionsOperation in experiment
2-(3,5-dimethylpiperid in-1-yl)-4-trifluoromethyloxazole-5-carboxylic Acid (A-17) Intermediate A-17 was prepared by the general procedure for intermediate A-4, by using A-2 and 3,5-dimethylpiperidine as starting materials. MS (M+1): 293.
  • 2
  • [ 35794-11-7 ]
  • [ 1597-32-6 ]
  • [ 1431773-93-1 ]
YieldReaction ConditionsOperation in experiment
83% In water; at 205℃; for 0.5h;Sealed tube; Microwave irradiation; A mixture of <strong>[1597-32-6]6-fluoropyridin-2-amine</strong> (0.5 g, 4.46 mmol) and 3,5-dimethylpiperidine (0.61 g, 5.35 mmol) in water (0.2 mL) was heated to 205 C. for 0.5 h in a sealed tube in a microwave oven then concentrated in vacuo. The residue was purified by chromatography (silica gel, 10 g, 200-300 mesh, ethyl acetate:petroleum ether=1:8) to afford 6-(3,5-dimethylpiperidin-1-yl)pyridin-2-amine (0.76 g, 83%) as a yellow oil. LC-MS: [M+1]+=206, tR=1.240 min.
83% In water; at 205℃; for 0.5h;Microwave irradiation; Sealed tube; A mixture of <strong>[1597-32-6]6-fluoropyridin-2-amine</strong> (0.5 g, 4.46 mmol) and 3,5-dimethylpiperidine (0.61 g, 5.35 mmol) in water (0.2 mL) was heated to 205 C for 0.5 h in a sealed tube in a microwave oven then concentrated in vacuo. The residue was purified by chromatography (silica gel, 10 g, 200-300 mesh, ethyl acetate : petroleum ether = 1 : 8 ) to afford 6-(3,5-dimethylpiperidin-l- yl)pyridin-2-amine (0.76 g, 83 %) as a yellow oil. LC-MS: [M + l]+ = 206 > tR = 1.240min.
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