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[ CAS No. 1000796-62-2 ] {[proInfo.proName]}

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Chemical Structure| 1000796-62-2
Chemical Structure| 1000796-62-2
Structure of 1000796-62-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1000796-62-2 ]

CAS No. :1000796-62-2 MDL No. :MFCD06691424
Formula : C10H21ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DUNAVVRRZJQGCZ-UHFFFAOYSA-N
M.W : 236.74 Pubchem ID :17750334
Synonyms :

Calculated chemistry of [ 1000796-62-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.27
TPSA : 55.56 ?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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.32
Consensus Log Po/w : 0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 2.0 mg/ml ; 0.00844 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 1.17 mg/ml ; 0.00495 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.92
Solubility : 28.5 mg/ml ; 0.12 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.71

Safety of [ 1000796-62-2 ]

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 [ 1000796-62-2 ]

* 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 [ 1000796-62-2 ]

[ 1000796-62-2 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 1000796-62-2 ]
  • N-benzyldiethanolamine hydrochloride [ No CAS ]
  • tert-butyl 3-(4-benzylpiperazin-1-yl)piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With sodium hydrogencarbonate; In ethanol; for 4h;Heating / reflux; tert-Butyl 3-(4-benzylpiperazin-1 -yl)piperidine-1 -carboxylate (XXIc); 4.90 g (21.1 mmol) of benzylbis(2-chloroethyl)amine hydrochloride were dissolved in ethanol (120 ml) and, while stirring, 5.0O g (21.1 mmol) of tert-butyl 3- aminopiperidine-1 -carboxylate hydrochloride and 14.2 g (169 mmol) of sodium bicarbonate were added. The resulting reaction solution was heated under reflux for 4 h. The cooled reaction mixture was concentrated in vacuo, 100 ml of water were added, and the aqueous phase was extracted with ethyl acetate (4x60 ml). The combined organic phases were washed with saturated aqueous NaHCO3 solution, dried over magnesium sulfate and concentrated in vacuo. The residue was purified by chromatography on silica gel (mobile phase gradient 0-5% methanol in dichloromethane). Yield: 6.99 g (75%) of yellow solid Yield: 5.82 g (77%) of yellow oil MS (API-ES,pos) m/z = 360 [M+H]+
  • 2
  • [ 186519-92-6 ]
  • [ 1000796-62-2 ]
  • [ 1034769-83-9 ]
YieldReaction ConditionsOperation in experiment
29% Svnthesis 8-1 -B; f-Butyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamido)piperidine-1-carboxylate; A solution of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (18 mg, 0.09 mmol), HATU (45 mg, 0.12 mmol), and diisopropylethylamine (80 mul_, 0.46 mmol) in DMF (1 mL) was stirred at room temperature for 30 minutes. ferf-Butyl 3-aminopiperidine-1- carboxylate hydrochloride (28 mg, 0.12 mmol) in DMF (0.5 mL) was added and the resulting solution was stirred for 16 hours. The mixture was diluted with brine and extracted with ethyl acetate. The combined organic layers were washed sequentially with NaHCO3 solution, citric acid, and brine, then dried (Na2SO4), filtered, and concentrated. Purification by preparative TLC, eluting with ethyl acetate, gave the title compound as a light yellow oil (10 mg, 29%).1H NMR (500 MHz, CD3OD) delta 1.47 (9H, s), 1.49-1.69 (2H, m), 1.71-1.84 (1 H, m), 2.02- 2.11 (1 H, m), 3.13-3.27 (1 H, m), 3.54-3.68 (1 H, m), 3.86-3.96 (2H, m), 4.00-4.09 (1 H, m), 7.92 (1 H, s), 8.61 (1 H, s); LC-MS Rt 4.29 min; m/z (ESI) 380 [MH+].
  • 3
  • [ 1000796-62-2 ]
  • tert-butyl 3-aminopiperidine-1-carboxylate [ No CAS ]
  • 4
  • [ 33252-28-7 ]
  • [ 1000796-62-2 ]
  • [ 1062196-26-2 ]
YieldReaction ConditionsOperation in experiment
56% With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 140.0℃; for 0.75h;Microwave irradiation; Example 67A; tert-Butyl 3-[(5-cyanopyridin-2-yl)amino]piperidine-1-carboxylate In analogy to the preparation of Example 60A, 85 mg (56% of theory) of the product are obtained as a solid from 100 mg (0.49 mmol) of <strong>[1000796-62-2]tert-butyl 3-aminopiperidine-1-carboxylate hydrochloride</strong> and 138 mg (0.99 mmol) of 6-chloropyridine-3-carbonitrile.LCMS (method 6): Rt=1.81 min. (m/z=303 (M+H)+)1H-NMR (400 MHz, DMSO-d6): delta=8.40 (d, 1H), 7.68 (d, 1H), 7.53 (d, 1H), 6.59 (d, 1H), 4.12 (s, br, 3H), 3.80 (s, br, 1H), 3.1-3.7 (m, 2H), 1.90 (m, 1H), 1.74 (m, 1H), 1.3-1.6 (m, 1H), 1.27 (s, 9H).
YieldReaction ConditionsOperation in experiment
99% Step B tert-butyl 3-aminopiperidine-1-carboxylate hydrochloride Using the compound (2.04 g, 6.17 mmol) obtained in step A and according to the method of Reference Example 9, step C, the title compound (1.45 g, yield 99%) was obtained as a colorless solid. 1H-NMR (300 MHz, DMSO-d6); delta(ppm) 1.3-1.6 (m, 2H), 1.43 (s, 9H), 1.6-1.8 (m, 1H), 1.9-2.0 (m, 1H), 2.7-3.1 (m, 3H), 3.6-3.8 (m, 1H), 3.9-4.0 (m, 1H), 8.23 (brs, 3H).
  • 6
  • [ 1000796-62-2 ]
  • [ 1694-92-4 ]
  • tert‐butyl 3‐(2‐nitrobenzenesulfonamido)piperidine‐1‐carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20.0℃; for 16h; 2- Nitrobenzenesulfonyl chloride (200 mg; 0.90 mmol; 1 eq.), 3- aminopiperidine-1-carboxylic acid tert-butyl ester hydrochloride (320 mg; 1.35 mmol; 1.5 eq.), DIPEA (0.47 mL; 2.71 mmol; 3 eq.), THF anhydrous (10 mL) are stirred at room temperature for 16 h. The reaction mixture is evaporated under reduced pressure, dissolved in EtOAc (50 mL), washed with water (3 x 20 mL) and brine (2 x 10 mL). The organic layer is dried over Na2S04, filtered, and evaporated to dryness. The crude tert-butyl 3- (2-nitrobenzenesulfonamido)piperidine-1-carboxylate (354 mg; 0.90 mmol; 99%; yellow oil; UPLC purity: 98%) is used in the next step without further purification.
99% With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20.0℃; for 16h;Inert atmosphere; A mixture of2-nitrobenzenesulfonyl chloride4(200 mg; 0.90 mmol; 1 eq.),<strong>[1000796-62-2]tert-butyl 3-aminopiperidine-1-carboxylate hydrochloride</strong> (320 mg; 1.35 mmol; 1.5 eq.), DIPEA (0.47 mL; 2.71 mmol; 3 eq.) in anhydrous THF (10 mL) was stirred at room temperature for 16 h under argon. The reaction mixture was concentratedin vacuo, dissolved in EtOAc (50 mL) and the resulting solution was washed with water, 1 M aq. HCl, sat. aq. NaHCO3and brine. The organic layer was dried over Na2SO4, filtered, and evaporated to dryness. The crudetert-butyl 3-(2-nitrobenzenesulfonamido)piperidine-1-carboxylate (354 mg; 0.90 mmol; yield: 99%; yellow oil; UPLC purity: 98%) was used in the next step without further purification.m/z[M+H]+: 386.05.
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