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[ CAS No. 76003-29-7 ] {[proInfo.proName]}

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Chemical Structure| 76003-29-7
Chemical Structure| 76003-29-7
Structure of 76003-29-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 76003-29-7 ]

CAS No. :76003-29-7 MDL No. :MFCD02181069
Formula : C9H16N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :FCMLWBBLOASUSO-UHFFFAOYSA-N
M.W : 200.23 Pubchem ID :3157178
Synonyms :
Chemical Name :1-Boc-3-Oxopiperazine

Calculated chemistry of [ 76003-29-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.7
TPSA : 58.64 ?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) : -7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 0.23
Log Po/w (WLOGP) : -0.41
Log Po/w (MLOGP) : 0.03
Log Po/w (SILICOS-IT) : 0.24
Consensus Log Po/w : 0.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.03
Solubility : 18.8 mg/ml ; 0.0937 mol/l
Class : Very soluble
Log S (Ali) : -1.02
Solubility : 19.1 mg/ml ; 0.0952 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.17
Solubility : 13.5 mg/ml ; 0.0675 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 76003-29-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 76003-29-7 ]

* 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 [ 76003-29-7 ]

[ 76003-29-7 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 76003-29-7 ]
  • [ 175205-81-9 ]
  • [ 1154868-68-4 ]
YieldReaction ConditionsOperation in experiment
92% Step 1: ferf-Butyl 3-oxo-4-r4-(trifluoromethyl)pyridin-2-yllpiperazine-l-carboxylate (II)A mixture of l-Boc-3-oxopiperazine (1.0 eq.), <strong>[175205-81-9]2-bromo-4-(trifluoromethyl)pyridine</strong> (1.5 eq.) and Cs2CO3 (1.5 eq.) in 1,4-dioxane (0.5M) was degassed under Argon flow for 30 min, then Pd(OAc)2 (0.1 eq.) and Xantphos (0.15 eq.) were added, the vial was sealed and stirring was continued at 1100C for 18 hr. Reaction mixture was diluted with EtOAc and filtered through a pad of SolcaFloc.(R). 200 FCC. After removal of the solvent, the crude product was purified by flash column chromatography on silica gel using 10- 40percent EtO Ac/Petroleum ether as eluent to afford the desired product Il as yellow solid (92percent yield). 1R NMR (400 MHz, CDCl3, 300K) delta 8.57 (IH, d, J = 4.8 Hz), 8.40 (IH, bs), 7.32 (IH, d, J = 4.8 Hz), 4.31 (2H, s), 4.17 (2H, t, J = 5.3 Hz), 3.76 (2H, t, J = 5.3 Hz), 1.50 (9H, s). MS (ES) Ci5Hi8F3N3 O3 requires: 345, found: 346 (M+H)+.
  • 2
  • [ 192702-01-5 ]
  • [ 76003-29-7 ]
  • [ 851726-46-0 ]
YieldReaction ConditionsOperation in experiment
To a cold (0 C) suspension of tert-butyl 3-oxopiperazine-1-carboxylate (2.0 g, 9.99 mmol) in DMF (20 mL) under an atmosphere of nitrogen, a solution of lithium bis (trimethylsilyl) amide in THE (10.69 mL, 10.69 mmol) was added and stirred at the temperature for 30 min. The resultant clear red brown solution was treated with <strong>[192702-01-5]3-chloro-4-fluorobenzyl bromide</strong> (2.34 mL, 10.49 mmol), and stirred at 0 C for 2 hours. The product mixture was concentrated under vacuum, and the residue partitioned between water and ethyl acetate. The organic extract was washed successively with 5% aq KHS04, sat. NaHC03, and brine. The organic fraction was dried over anhydrous magnesium sulfate, filtered, and concentrated under vacuum. The residue was subjected to column chromatography on silica gel eluting with a 0-100% gradient of ethyl acetate in hexane. Collection and concentration of appropriate fractions provided the benzylated product. 'H NMR (400 MHz, CDC13) 8 7.32 (dd, J = 6.7, 1. 8 Hz, 1H), 7. 17-7. 09 (m, 2H), 4.55 (s, 2H), 4.16 (s, 2H), 3.61 (t, J = 5.3 Hz, 2H), 3.27 (t, J = 5.3 Hz, 2H), 1.47 (s, 9H).
  • 3
  • [ 76003-29-7 ]
  • [ 645-36-3 ]
  • [ 345311-03-7 ]
YieldReaction ConditionsOperation in experiment
With tin(IV) chloride; In 1,3,5-trimethyl-benzene;Reflux; EXAMPLE E; Preparation of Compounds E of Formula 1 ^N^s^ Br+ General Process for the Preparation of Compound E-In-2 from E-In- 1 :[00127] A round bottom flask was charged with E-In-I (1 eq.), CH2CI2, mesitylene and Tin(IV) chloride (0.3 eq.). The mixture was brought to reflux then aminoacetaldehyde diethyl acetal (2 eq.) was added slowly. The reaction was refluxed for 2 - 3d. The reaction was diluted with CH2CI2 and filtered through activated charcoal and the filtrate was evaporated giving a solid which was purified by trituration, or recrystallization, or silica gel column chromatography, or Shimadzu automated preparative HPLC system, to afford E-In-2.
  • 4
  • [ 76003-29-7 ]
  • [ 549506-47-0 ]
  • 5
  • [ 76003-29-7 ]
  • [ 156001-49-9 ]
  • tert-butyl 4-(4-bromo-2-methylbenzyl)-3-oxopiperazine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% [0654j To a solution of tert-butyl 3 -oxopiperazine- 1 -carboxylate (1.2 g, 6.0 mmol) in THF (200 mL) was added NaH (320 mg, 8.1 mmol) with ice-bath cooling. After stirring at 0 C for 1 h, a solution of <strong>[156001-49-9]4-bromo-1-(bromomethyl)-2-methylbenzene</strong> (1.42 g, 5.4 mmol) in THF (5 mL) was added dropwise over a period of 10 mm, the ice-bath was removed and the mixture was stirred at rt for 2 h. The mixture was diluted with ice-water (50 mL) and extracted with EtOAc (100 mL x 2) and the combined organic phases were washed with brine (50 mL), dried (Na2SO4) and concentrated in vacuo to afford a residue which was purified by silica gel column (petroleum ether/EtOAc = 5:1) to give tert-butyl 4-(4-bromo-2-methylbenzyl)-3-oxopiperazine- 1- carboxylate (1.6 g, yield: 77%) as white solid. ESI-MS (M+H-56) : 327.0. ?H NMR (400 MHz, CDC13) 5: 7.34 (s, 1H), 7.30 (d, J= 8.4 Hz, 1H), 6.99 (d, J= 8.4 Hz, 1H), 4.61 (s, 2H), 4.16 (s, 2H), 3.60 (t,J= 5.2 Hz, 2H), 3.24 (t,J= 5.2 Hz, 2H), 2.27 (s, 3H), 1.47 (s, 9H).
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