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[ CAS No. 121505-93-9 ] {[proInfo.proName]}

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Chemical Structure| 121505-93-9
Chemical Structure| 121505-93-9
Structure of 121505-93-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 121505-93-9 ]

CAS No. :121505-93-9 MDL No. :MFCD00674101
Formula : C9H18N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :XJVZHKXGDQXSNT-UHFFFAOYSA-N
M.W : 218.25 Pubchem ID :4428209
Synonyms :

Calculated chemistry of [ 121505-93-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.07
TPSA : 67.87 ?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) : -7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 0.5
Log Po/w (WLOGP) : 0.53
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : -0.59
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.05
Solubility : 19.6 mg/ml ; 0.0899 mol/l
Class : Very soluble
Log S (Ali) : -1.5
Solubility : 6.98 mg/ml ; 0.032 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.04
Solubility : 19.7 mg/ml ; 0.0904 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.79

Safety of [ 121505-93-9 ]

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 [ 121505-93-9 ]

* 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 [ 121505-93-9 ]

[ 121505-93-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 676-58-4 ]
  • [ 121505-93-9 ]
  • [ 170384-29-9 ]
YieldReaction ConditionsOperation in experiment
88% a) Preparation of 1-amino-propan-2-one hydrochloride To the solution of Boc-glycine Weinreb amide (10 g, 46 mmol) in dry THF (tetrahydrofuran) (100 mL) was slowly added 1.4 M methyl magnesium chloride in toluene/THF (72 mL, 100 mmol) at -15 C. to -5 C. under N2. After addition, the mixture was stirred at room temperature for over night. After adding aqueous 1.0N HCl solution (115 mL) at 0 C., the product was extracted with ethyl acetate (150 mL). The organic layers were successively washed with water (150 mL), dried over sodium sulfate, filtered, and concentrated in vacuo. Flash chromatography (Merck Silica gel 60, 70-230 mesh, 0-30% ethyl acetate in hexane in 30 min) afforded (2-oxo-propyl)-carbamic acid tert-butyl ester (6.99 g, 88%) as colorless oil.
  • 2
  • [ 75-16-1 ]
  • [ 121505-93-9 ]
  • [ 170384-29-9 ]
  • 3
  • [ 941-91-3 ]
  • [ 121505-93-9 ]
  • [ 1561823-19-5 ]
YieldReaction ConditionsOperation in experiment
With isopropylmagnesium chloride; In tetrahydrofuran; at 20℃; for 0.5h; To a 0.3 M solution of 3-bromo-l-methylquinolin-2(lH)-one (1 equiv; prepared as described in Tetrahedron, 64 (26), 6030-6037; 2008) and tert-butyl (2-(methoxy(methyl)amino)-2- oxoethyl)carbamate (1.2 eq) in dry THF, isopropylmagnesium chloride (3 eq) was added dropwise at room temperature. The mixture was stirred for 30 min at room temperature, diluted with dichloromethane, washed with sat. aq. NH4C1 dried (Na2S04) and concentrated under reduced pressure. The residue was purified by flash chromatography (Si02, Pethroleum ether/EtOAc, from 7% to 60% EtOAc). The pooled fractions were concentraded under vacuum to the title compound. MS (ES) C17H20N2O4 requires: 316.35, found: 317. 1H-NMR (400 MHz, DMSO-dg) delta: 8.53 (1 H, s), 7.99 (1 H, d, J = 7.2 Hz), 7.78 (1 H, t, J = 6.8 Hz), 7.61 (1 H, d, J = 8.4 Hz), 7.35 (1 H, t, J = 7.2 Hz), 6.97 (1 H, bt, J = 5.6 Hz), 4.45 (1 H, d, J = 5.6 Hz), 3.70 (3 H, s), 1.39 (9 H, s).
  • 4
  • [ 121505-93-9 ]
  • [ 235426-31-0 ]
  • C12H19N3O3 [ No CAS ]
  • 5
  • [ 917-54-4 ]
  • [ 121505-93-9 ]
  • [ 170384-29-9 ]
YieldReaction ConditionsOperation in experiment
86% In tetrahydrofuran; diethyl ether; at -78℃; for 2h; General procedure: This procedure has been adapted from the following article: J. Am. Chem. Soc., 1999, 121(13), pp 2974-2986.To a solution of Weinreb amide 17a, 18a or 19a (1.00 equiv) in anhydrous THF (0.25 M) at -78 C was added dropwise MeLi ([C] = 2.2 M in Et2O, 3.00 equiv). After 2h at -78 C thereaction was quenched with a saturated solution of NH4Cl. Water was added and theaqueous phase was extracted (3x) with EtOAc. The combined organic layers were washedwith brine, dried over MgSO4, filtered and concentrated. The crude product was purified bysilica gel column chromatography to give the desired product.
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