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[ CAS No. 180609-56-7 ] {[proInfo.proName]}

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Chemical Structure| 180609-56-7
Chemical Structure| 180609-56-7
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Product Details of [ 180609-56-7 ]

CAS No. :180609-56-7 MDL No. :MFCD11111587
Formula : C15H19NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PKYPKDMELOKLKL-UHFFFAOYSA-N
M.W : 277.32 Pubchem ID :11011289
Synonyms :

Calculated chemistry of [ 180609-56-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.52
TPSA : 55.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.09
Log Po/w (XLOGP3) : 2.42
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.341 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.161 mg/ml ; 0.000582 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.242 mg/ml ; 0.000871 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.95

Safety of [ 180609-56-7 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 180609-56-7 ]

* 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 [ 180609-56-7 ]

[ 180609-56-7 ] Synthesis Path-Downstream   1~12

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YieldReaction ConditionsOperation in experiment
93% With potassium hydrogencarbonate; In N,N-dimethyl-formamide; at 20℃; for 18h; EXAMPLE 36; 2-(2-methylpiperidin-2-yl)-1H-benzimidazole-4-carboxamide; EXAMPLE 36A; 1-benzyl 2-methyl piperidine-1,2-dicarboxylate A solution of 1-[(benzyloxy)carbonyl]piperidine-2-carboxylic acid (5 g) and iodomethane (2.5 mL) in DMF (40 mL) was treated with potassium bicarbonate (3.8 g) and stirred at room temperature for 18 hrs. The reaction mixture was concentrated and the residual oil was partitioned between ethyl acetate and water. The organic phase was concentrated and the residue was purified by flash chromatography (silica gel, ethyl acetate/hexanes) to provide Example 36A (4.88 g, Yield: 93%). MS (DCI/NH3) m/z 278 (M+H)+.
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  • [ 67-56-1 ]
  • O-[N-(benzyloxycarbonyl)-DL-pipecolylcarbony]l-N,N-dicyclohexylurea [ No CAS ]
  • [ 180609-56-7 ]
  • 5
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YieldReaction ConditionsOperation in experiment
64.3% To a 250 mL of three-neck flask was added dried acetonitrile (5.01 g, 122 mmol). To the flask was added anhydrous THF (187 mL) under nitrogen atmosphere. The flask was cooled to -78 C. To the flask was added n-butyl lithium (70.6 mL, 113 mmol) in batch. After adding, the mixture was stirred for 1 hr under this temperature. A solution of <strong>[180609-56-7]N-Cbz-piperidine-2-methylformate</strong> (24.1 g, 87 mmol) in anhydrous THF (70 mL) was further added in batch. The mixture reacted for further 45 min at -78C. The mixture was naturally warmed to room temperature and quenched with water. The mixture was rotary-evaporated to remove THF. 600 mL of water was added. The impurities were removed by extraction with 100 mL of ethyl ether. pH of the aqueous layer was adjusted with diluted hydrochloric acid to 7 to 8. The aqueous layer was extracted with dichloromethane. The combined organic phase was dried over anhydrous Na2SO4. The mother liquid was concentrated after being filtered in vacuo so as to give 16.0 g of the title compound. Yield: 64.3%. MS (ESI): m/z 287 (M+H)+
64.3% Example 11A 2-(2-cyanoacetyl)piperidine-1-benzyl formate To a 250 mL of three-neck flask was added dried acetonitrile (5.01 g, 122 mmol). To the flask was added anhydrous THF (187 mL) under nitrogen atmosphere. The flask was cooled to -78 C. To the flask was added n-butyl lithium (70.6 mL, 113 mmol) in batch. After adding, the mixture was stirred for 1 hr under this temperature. A solution of <strong>[180609-56-7]N-Cbz-piperidine-2-methylformate</strong> (24.1 g, 87 mmol) in anhydrous THF (70 mL) was further added in batch. The mixture reacted for further 45 min at -78 C. The mixture was naturally warmed to room temperature and quenched with water. The mixture was rotary-evaporated to remove THF. 600 mL of water was added. The impurities were removed by extraction with 100 mL of ethyl ether. pH of the aqueous layer was adjusted with diluted hydrochloric acid to 7 to 8. The aqueous layer was extracted with dichloromethane. The combined organic phase was dried over anhydrous Na2SO4. The mother liquid was concentrated after being filtered in vacuo so as to give 16.0 g of the title compound. Yield: 64.3%. MS (ESI): m/z 287 (M+H)+
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  • 3-methyl-1-(piperidin-2-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c]isoquinoline-5(4H)-one [ No CAS ]
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YieldReaction ConditionsOperation in experiment
68% To a solution of Cbz-Pip-OMe (832 mg, 3 mmol) in dry THF (15 ml) at -78 C, a solution 1 M of LiHMDS in THF (4.5 ml, 4.5 mmol) was added and the mixture was stirred for 30 min. Then, the lithium enolate was added to a solution of PhSeCl (1.15 g, 6.0 mmol) in dry THF (15 ml) at -78 C. The reaction mixture was stirred for 24 h and reach slowly room temperature. The solvent was evaporated and the crude of the reaction was purify by flash chromatography using as eluent a mixture of ethyl acetate/hexane (3:7), affording 4 (562 mg, 2.04 mmol, 68 %). 1H NMR (CDCl3) delta 7.38-7.29 (m, 5H, Ar), 6.07 (t, J = 4.0 Hz, 1H, C=CH), 5.14 (s, 2H, CCbzH2), 3.67-3.64 (m, 2H, H), 3.55 (s, 3H, OCH3), 2.24 (dt, J = 6.6 and 3.9 Hz, 2H, H) and 1.86-1.80 (m, 2H, H) ppm; 13C NMR (CDCl3) delta 165.1 (COOMe), 135.8 (C), 132.4 (C, Ar), 128.5, 128.2 and 128.1 (CH, Ar), 123.1 (CH, C=C), 68.0 (CCbzH2), 51.9 (OCH3), 43.7 (Ce), 22.9 (Cg) and 22.7 (Cd) ppm; IR (neat) nu 1703, 1645, 1498, 1454, 1436 cm-1; HRMS (m/z): Calcd. for C15H17NO4[M+Na]+ 298.1049; Found 298.1059.
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