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[ CAS No. 20845-34-5 ] {[proInfo.proName]}

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Chemical Structure| 20845-34-5
Chemical Structure| 20845-34-5
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Quality Control of [ 20845-34-5 ]

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Product Details of [ 20845-34-5 ]

CAS No. :20845-34-5 MDL No. :MFCD00006494
Formula : C7H15NO Boiling Point : -
Linear Structure Formula :(CH2)4CHN(CH3)CH2OH InChI Key :HXXJMMLIEYAFOZ-UHFFFAOYSA-N
M.W : 129.20 Pubchem ID :89394
Synonyms :

Calculated chemistry of [ 20845-34-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.62
TPSA : 23.47 ?2

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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 0.49
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.88
Solubility : 16.9 mg/ml ; 0.131 mol/l
Class : Very soluble
Log S (Ali) : -0.55
Solubility : 36.2 mg/ml ; 0.28 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.55
Solubility : 36.2 mg/ml ; 0.28 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 20845-34-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20845-34-5 ]

* 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 [ 20845-34-5 ]

[ 20845-34-5 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 116570-78-6 ]
  • [ 20845-34-5 ]
  • 2
  • [ 34285-36-4 ]
  • [ 20845-34-5 ]
  • 3
  • [ 20845-34-5 ]
  • [ 30293-86-8 ]
  • [ 147146-14-3 ]
  • 4
  • [ 20845-34-5 ]
  • [ 124-63-0 ]
  • [ 907160-87-6 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In tetrahydrofuran; at 0 - 23℃; for 1.67h; To a solution of 1 -methyl-2-piperidine-methanol (Aldrich, 0.27 mL, 2.1 mmol) in 10 mL tetrahydrofuran (THF) at 0 0C was added triethylamine (0.87 mL, 6.22 mmol) followed EPO <DP n="34"/>by methanesulfonyl chloride (0.24 mL, 3.1 mmol). The mixture was stirred at 0 0C for 10 min then the ice-bath was removed and the reaction mixture was stirred at 23 0C for an additional 1.5 h. The reaction mixture was filtered though Celite with THF and concentrated under reduced pressure. This crude material was used directly in the next reaction.
  • 5
  • [ 20845-34-5 ]
  • [ 77042-85-4 ]
  • [ 77042-72-9 ]
  • 6
  • [ 20845-34-5 ]
  • [ 109-92-2 ]
  • [ 129126-29-0 ]
  • 7
  • [ 98303-20-9 ]
  • [ 20845-34-5 ]
YieldReaction ConditionsOperation in experiment
With LiAlH4; In tetrahydrofuran; EXAMPLE 10 1-Methyl-2-piperidinemethanol The title compound of Example 9 (23.2 g, 101 mmol) in dry THF (100 mL) was added dropwise to a 1.0M solution of LiAlH4 in THF (405 mL, 405 mmol, 4eq) and the reaction mixture was refluxed overnight and the product was isolated as described in Example 6 to give the product (13.1 g, quantative) as a colorless oil. The fumarate salt crystallized from 2-propanol: mp 118°-120° C.; 1 H-NMR (CDCl3) dd;3.85 (dd, J=gem=11 Hz, J=3.9 Hz, 1H), 3,39 (dd, J=gem=11 Hz, J=2.2 Hz, 1H), 2.89 (m, 1H), 2.30 (s, 3H), 2.15 (m, 1H), 1.97 (m, 1H), 1.76 (m, 1H), 1.42-1.68 (complex m, 4H), 1.28 (m, 1H); CIMS (MH+ calcd for C7 H15 NO): 130. Found (MH+): 130; Anal. (C11 H19 NO5): C,H,N.
  • 8
  • [ 20845-34-5 ]
  • [ 79-44-7 ]
  • Dimethyl-carbamic acid 1-methyl-piperidin-2-ylmethyl ester [ No CAS ]
  • 9
  • [ 1690-74-0 ]
  • [ 20845-34-5 ]
  • 10
  • [ 7730-87-2 ]
  • [ 20845-34-5 ]
  • 11
  • [ 20845-34-5 ]
  • [ 507-09-5 ]
  • N-methyl-2-(thioacetyl)methylpiperidine [ No CAS ]
  • 12
  • [ 20845-34-5 ]
  • 3-[4-(2-piperidin-1-yl-ethoxy)-benzyl]-2-(4-triisopropylsilanyloxy-phenyl)-benzo[<i>b</i>]thiophen-6-ol [ No CAS ]
  • 2-(4-(N-methylpiperidino-2-methyloxy)-phenyl)-3-(4'-(2-piperidinoethyloxy)phenyl)-6-hydroxybenzothiophene [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% With 5percent silver supported on titanium oxide; at 25℃; for 10h;Inert atmosphere; Sealed tube; UV-irradiation; General procedure: In a glass reaction vessel,2 mmol of 2- (benzylamino) ethanol, 45 mg of catalyst D,20 mL of dehydrated methanol, and a magnetic stirrer.Then, an argon gas was introduced into the sealed reaction system, and under a condition of 25 ° C.,While stirring the reaction system, ultraviolet rays were irradiated for 10 hours.When the reaction solution was subjected to GC-MS analysis,Only 2- (N-methylbenzylamino) ethanol was obtained(Yield 87percent, see Table 3).
Then, a dichloromethane (30 ml) solution of (-)-1-methyl-2-piperidinemethanol (3.04 g, 23.8 mmol) produced in Reference Example 7 was dropwise added, and the mixture was stirred at -78° C. for 30 min. Triethylamine (22 ml, 150 mmol) was slowly dropped, and the mixture was stirred for 15 min. Temperature of the resulting mixture was raised to approximately 10° C. followed by addition of water (65 ml). The organic layer was separated, and the aqueous layer was extracted with chloroform (2*100 ml). The combined organic layers were washed with saturated aqueous sodium chloride and dried over anhydrous magnesium sulfate. The solvent was removed under reduced pressure to give a crude product as a brown oil (3.00 g). The crude aldehyde thus obtained was used immediately in the next step without any further purification. To a solution of the crude aldehyde (3.00 g, 33.8 mmol) in ether (100 ml) was dropwise added under ice-cooling a 1.0M ether solution of methylmagnesium iodide (25 ml, 25 mmol). Subsequently, the mixture was stirred at room temperature for 2 hours followed by addition of a saturated aqueous ammonium chloride (50 ml). The mixture was extracted with chloroform (2*100 ml), and the organic layers were washed with saturated aqueous sodium chloride and dried over anhydrous magnesium sulfate.
With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20℃; for 3.16667h;Inert atmosphere; General procedure: A solution of tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate (1.07 g,4.98 mmol) in dry THF (10 mL) was stirred under N2 and cooled in an ice-water bath. A 2M solution of LiA1H4 in THF (3.0 mL, 5.97 mmol) was added dropwise over a period of10 minutes. The mixture was stirred at 0 °C and gradually allowed to warm to roomtemperature over 3 hours. After stirring at room temperature overnight the mixture wascooled in an ice-bath and a 1 N solution of NaOH (1 mL) was added dropwise over a periodof 10 minutes followed by water (0.5 mL). The mixture was stirred at room temperature for 3 hours, filtered through a Celite? cartridge which was then washed through with THF and the combined filtrates were concentrated in vacuo to give the title product as a yellow oil(0.61 g, 95percent).
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