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[ CAS No. 170384-29-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 170384-29-9
Chemical Structure| 170384-29-9
Structure of 170384-29-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 170384-29-9 ]

CAS No. :170384-29-9 MDL No. :MFCD10698678
Formula : C8H15NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OZGMUQGCAFEQOX-UHFFFAOYSA-N
M.W : 173.21 Pubchem ID :357955
Synonyms :

Calculated chemistry of [ 170384-29-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.28
TPSA : 55.4 ?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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 0.53
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.01
Solubility : 16.8 mg/ml ; 0.0972 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 6.58 mg/ml ; 0.038 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.57
Solubility : 4.68 mg/ml ; 0.027 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 170384-29-9 ]

Signal Word:Warning Class:
Precautionary Statements:P273 UN#:
Hazard Statements:H302-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 170384-29-9 ]

* 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 [ 170384-29-9 ]

[ 170384-29-9 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 64-18-6 ]
  • [ 170384-29-9 ]
  • [ 129972-97-0 ]
  • 2
  • [ 95656-86-3 ]
  • [ 170384-29-9 ]
YieldReaction ConditionsOperation in experiment
61% With dipyridinium dichromate; In N,N-dimethyl-formamide; at 0 - 23℃; for 16h;Inert atmosphere; To a solution of PDC (68.9 g, 183 mmol) in DMF (50 mL) was added 45 (16.0 g, 92.0 mmol) in DMF (42 mL) at 0 C. The reaction was allowedto stir for 16 h while warming to 23 C. The reaction mixture waspoured over a plug of Celite with Et2O, quenched with brine (200 mL),and diluted with Et2O (700 mL). The combined Et2O layers werewashed with aq NH4Cl (2 × 200 mL), H2O (2 × 200 mL), and brine(2 × 200 mL), dried (MgSO4), filtered, and concentrated to give Boc-aminoacetone 42 as a yellow oil; yield: 10.6 g (61.0 mmol, 61%).
52% With sulfur trioxide pyridine complex; triethylamine; In dichloromethane; dimethyl sulfoxide; for 6h; 2.24 g (12.7 mmol) of (2-hydroxy-propyl)-carbamic acid t-butyl ester obtained in the above step (1) was dissolved in 30 mL of dichloromethane, and then 3.6 mL (25.7 mmol) of triethylamine was dropwise added. To the resulting solution, was added a solution of 6.05 g (19 mmol) of 50% pyridine sulfur trioxide which was dissolved in 15 mL of dimethylsulf oxide. After 6 hours, 200 mL of ethyl acetate was added thereto and the reaction solution was washed with water, then an organic layer was dried over anhydrous magnesium sulfate. The solvent was distilled off under reduced pressure, then the residue was purified by column chromatography to give 1.15 g (6.64 mmol) of the title compound in a yield of 52%.[376] NMR: 1H-NMR(CDCl3) delta 5.2O(1H, brs), 4.05~4.00(2H, m), 2.17(3H, s), 1.43(9H, s)[377] Mass(EI) 174(M++.)
  • 3
  • [ 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.
  • 4
  • [ 506-87-6 ]
  • [ 170384-29-9 ]
  • rac-tert-butyl <(4-methyl-2,5-dioxoimidazolidin-4-yl)methyl>carbamate [ No CAS ]
  • 5
  • [ 4746-97-8 ]
  • [ 170384-29-9 ]
  • [2-Hydroxy-2-(8-oxo-1,4-dioxa-spiro[4.5]dec-7-yl)-propyl]-carbamic acid tert-butyl ester [ No CAS ]
  • 7
  • [ 108-94-1 ]
  • [ 170384-29-9 ]
  • [2-Hydroxy-2-(2-oxo-cyclohexyl)-propyl]-carbamic acid tert-butyl ester [ No CAS ]
  • 9
  • [ 107-97-1 ]
  • [ 99685-96-8 ]
  • [ 170384-29-9 ]
  • 1-tert-butoxycarbonylaminomethyl-1,2-dimethyl[60]fullereno[c]pyrrolidine [ No CAS ]
  • 10
  • [ 170384-29-9 ]
  • (3-methyl-diaziridin-3-ylmethyl)-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • 12
  • [ 170384-29-9 ]
  • [ 888323-01-1 ]
YieldReaction ConditionsOperation in experiment
37% General procedure: This procedure has been adapted from the following article: J. Am. Chem. Soc., 2014, 136(30), pp 10777-10782.To a solution of ketone 17b, 18b or 19b (1.00 equiv) in anhydrous MeOH (5.00 M) at 0Cwas slowly added a solution of ammonium (7 N in MeOH, 1 mL per mmol of ketone). After 3hat 0C, a suspension of hydroxylamine-O-sulfonic acid (1.1 equiv) in anhydrous MeOH (11.0M) was added. The reaction was stirred at r.t. overnight. The mixture was concentrated andanhydrous MeOH was added. The suspension was filtered and the filtrate was concentrated.Anhydrous MeOH (1.40 M) was added and cooled down 0C. Anhydrous Et3N (1.60 equiv)was added, followed by a portionwise addition of I2 (0.40 equiv). After 10 min at 0C, thereaction was diluted with EtOAc. The organic layer was washed with a HCl solution (1N), anaqueous solution of Na2S2O3 (10 % wt), dried over Na2SO4, filtered and concentrated. Thecrude product was purified by silica gel column chromatography to give the desiredcompound.
  • 13
  • [ 24424-99-5 ]
  • 1.) NaH; 2.) SOCl2 [ No CAS ]
  • [ 170384-29-9 ]
  • 15
  • [ 170384-29-9 ]
  • N-(tert-butoxycarbonyl)-4,5,6,7-tetrahydro-3-methylindole [ No CAS ]
  • 16
  • [ 170384-29-9 ]
  • N-(tert-butoxycarbonyl)-4,5,6,7-tetrahydro-5-oxo-3-methylindole ethylene ketal [ No CAS ]
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