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[ CAS No. 194726-46-0 ] {[proInfo.proName]}

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Chemical Structure| 194726-46-0
Chemical Structure| 194726-46-0
Structure of 194726-46-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 194726-46-0 ]

CAS No. :194726-46-0 MDL No. :MFCD09953771
Formula : C11H19NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CTVHINDANRPFIL-SECBINFHSA-N
M.W : 213.27 Pubchem ID :42325667
Synonyms :

Calculated chemistry of [ 194726-46-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.6
TPSA : 46.61 ?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) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 1.07
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.24
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.57
Solubility : 5.71 mg/ml ; 0.0268 mol/l
Class : Very soluble
Log S (Ali) : -1.64
Solubility : 4.88 mg/ml ; 0.0229 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.23
Solubility : 12.6 mg/ml ; 0.059 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.58

Safety of [ 194726-46-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3082
Hazard Statements:H302-H319-H372-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 194726-46-0 ]

* 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 [ 194726-46-0 ]

[ 194726-46-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 194726-40-4 ]
  • [ 194726-46-0 ]
  • 2
  • [ 194726-40-4 ]
  • [ 194726-46-0 ]
  • [ 254905-64-1 ]
YieldReaction ConditionsOperation in experiment
With diisobutylaluminium hydride; In diethyl ether; water; toluene; A 1.2 M solution of diisobutylaluminum hydride in toluene (30.8 ml, 36.9 mmol) was added at -78 C. to a solution of <strong>[194726-40-4](3R)-piperidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester</strong> (4.13 g, 16.1 mmol) in diethyl ether (30 ml). The reaction mixture was stirred for 2.5 h at -78 C. Water (9.6 ml) was added dropwise. The reaction mixture was warmed to room temperature. The precipitation was removed by filtration through a plug of celite. The celite was washed with tert-butyl methyl ether (3*100 ml). The liquids were combined and dried over magnesium sulfate. The solvent was removed in vacuo, to give 1.94 g of crude (3R)-3-formylpiperidine-1-carboxylic acid tert-butyl ester, which was used for the next step without further purification. 1H-NMR (CDCl3): delta 1.45 (s, 9H); 1.67 (m, 2H); 1.95 (m, 1H); 2.43 (m, 1H); 3.10 (m, 1H); 3.32 (dd, 1H); 3.52 (d, 1H); 3.66 (m, 1H); 3.95 (m, 1H); 9.69 (s, 1H). (3S)-3-(Dimethylaminomethyl)piperidine-1-carboxylic acid tert-butyl ester
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