Home Cart 0 Sign in  
X

[ CAS No. 1072793-83-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1072793-83-9
Chemical Structure| 1072793-83-9
Chemical Structure| 1072793-83-9
Structure of 1072793-83-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 1072793-83-9 ]

Related Doc. of [ 1072793-83-9 ]

Alternatived Products of [ 1072793-83-9 ]
Product Citations

Product Details of [ 1072793-83-9 ]

CAS No. :1072793-83-9 MDL No. :MFCD24465622
Formula : C9H17NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :AGXXALHNKAMKSX-UHFFFAOYSA-N
M.W : 187.24 Pubchem ID :58520778
Synonyms :

Calculated chemistry of [ 1072793-83-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.86
TPSA : 50.86 Ų

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) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.22
Solubility : 11.2 mg/ml ; 0.0599 mol/l
Class : Very soluble
Log S (Ali) : -1.64
Solubility : 4.33 mg/ml ; 0.0231 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.7
Solubility : 3.71 mg/ml ; 0.0198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.54

Safety of [ 1072793-83-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1072793-83-9 ]

* 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 [ 1072793-83-9 ]

[ 1072793-83-9 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 1072793-83-9 ]
  • [ 405-66-3 ]
  • (+/-)-t-butyl {4-[(4-fluorobenzyl)methylamino]-3-hydroxybutyl}carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol at 60℃; for 3h; I 4-Fluoro-N-methyl-benzylamine (1.0 equiv) and (+/-)-t-butyl (2-oxiranyl-ethyl)-carbamate (1.0 equiv) are heated in anhydrous EtOH in an inert atmosphere at 60° for 3 hours. The mixture obtained is cooled and quenched with saturated aq. sodium carbonate solution. After extraction with EtOAc, the combined organic layers obtained are dried, filtered and concentrated.(+/-)-t-butyl {4-[(4-fluoro-benzyl)-methyl-amino]-3-hydroxy-butyl}-carbamate is obtained.
  • 2
  • [ 156731-40-7 ]
  • [ 1072793-83-9 ]
YieldReaction ConditionsOperation in experiment
83% With 3-chloro-benzenecarboperoxoic acid; In chloroform; at 20℃;Cooling with ice; To a stirred solution of tert-butyl but-3-enylcarbamate (0.95 mL, 5.16 mmol) in chloroform (20 mL) chilled in an ice bath was added mCBPA (1.38g, 8.0 mmol) and the resulting solution was stirred for 30 minutes. The reaction was allowed to warm to room temperature and monitored by TLC. Additional 1.5 equivalents of mCPBA was added every 30 minutes until complete. The mixture was diluted with additional 50mL chloroform and washed with 10% aq sodium sulfite solution 3 times, and washed once with brine. The organic phase as dried over sodium sulfate and concentrated. The crude mixture was purified with flash column separation using a 0-50% ethyl acetate/ hexane gradient to give 19-1 (800 mg, 83%). LRMS (ES) (M+H)+ : observed = 188.0, calculated = 187.2.
53% With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 20℃; for 7h; Example 126: r°c-6-(5-{2-[2-(6-methoxy-[l,5]naphthyridin-4-yl)-ethylamino]-ethyl}- 2-oxo-oxazolidin-3-yl)-4H-benzo[l,4]oxazin-3-one:; 126.L Rac-(2-oxiranyl-ethyl)-carbamic acid tert-butyl ester:; A solution of but-3-enyl-carbamic acid tert-butyl ester (23.97 g, 140 mmol) in DCM (500 mL) was treated with MCPBA (75%, 32.2 g, 1 eq.). The mixture was stirred at rt for 7 h, diluted with DCM and washed with NaOH IN. The org. phase was dried over MgSO4 and concentrated. The residue was purified by FC (etaex/EA 9:1, EA) to give the title epoxide as a colourless oil (14 g, 53% yield).1H NMR (CDCl3) delta: 4.77 (br., 1eta), 3.29 (q, J = 6.2 Hz, 2H), 2.97 (m, IH), 2.76 (dd, J = 5.0, 4.1 Hz, IH), 2.51 (dd, J = 5.0, 2.9 Hz, IH), 1.88 (m, IH), 1.61 (m, IH), 1.44 (s, 9H).
With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 0 - 40℃; for 3h; 3-chloro-perbenzoic acid (3 equiv) is added to an ice-cooled solution of t-butyl but-3-enyl- carbamate (1 equiv) in CH2CI2 in an inert atmosphere and stirred at 40 for 3 hours. The mixture obtained is cooled to 5 and quenched with saturated aq. sodium bisulfite solution. After extraction with CH2CI2, the combined organic layers obtained are washed 3 times with saturated aq. potassium carbonate solution, dried, filtered and concentrated.(+/-)-t-butyl (2-oxiranyl-ethyl)-carbamate is obtained.
YieldReaction ConditionsOperation in experiment
84.2%
84.2%
84.2%
84.2%
84.2%
84.2%
84.2%
84.2%
84.2%

  • 4
  • [ 1072793-83-9 ]
  • 4-((tert-butoxycarbonyl)amino)-2-hydroxy-N,N,N-trimethylbutan-1-aminium iodide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 0.5 h / 60 °C / Microwave irradiation 2: acetonitrile / 1 h / 20 °C
  • 5
  • [ 1072793-83-9 ]
  • [ 124-40-3 ]
  • tert-butyl N-[4-(dimethylamino)-3-hydroxybutyl]carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
54% at 60℃; for 0.5h; Microwave irradiation; 19.B Step B: tert-butyl (4-(dimethylamino)-3-hydroxybutyl)carbamate (19-2) Compound 19-1 (0.79 g, 4.21 mmol) was dissolved in a solution of dimethylamine 2M (8.0 mL, 16.0 mmol) and microwave irradiated to 60°C for 30 minutes. The reaction was allowed to cool and concentrated. The mixture was dissolved in aqueous acetonitnle and purified using reverse phase preparative chromatography (Phenomenex Gemini -NX CI 8 OBD 5 μΜ 30 x 100mm; 10-50% MeCN/water w/ 0.1% NH4OH modifier over 20 min) to give 19-2 (528 mg, 54%). LRMS (ES) (M+H)+ : observed = 234.2, calculated = 232.3
  • 6
  • 5-((2S,5S)-5-methylmorpholin-2-yl)pyridin-2-amine [ No CAS ]
  • [ 1072793-83-9 ]
  • tert-butyl (4-((2S,5S)-2-(6-aminopyridin-3-yl)-5-methylmorpholino)-3-hydroxybutyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
34.8 mg With potassium carbonate In N,N-dimethyl-formamide; toluene at 120℃; for 4h;
With potassium carbonate In N,N-dimethyl-formamide; toluene at 120℃; Microwave irradiation;
  • 7
  • [ 24424-99-5 ]
  • [ 1072793-83-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dmap / dichloromethane / 2 h / 20 °C 2: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 0 - 20 °C
Multi-step reaction with 2 steps 1: dmap / dichloromethane / 20 °C 2: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 0 - 20 °C
Multi-step reaction with 2 steps 1: sodium hydrogencarbonate / water; tetrahydrofuran / 18 h / 0 - 22 °C 2: 3-chloro-benzenecarboperoxoic acid / chloroform / 18 h / 20 °C / Inert atmosphere
  • 8
  • [ 1072793-83-9 ]
  • [ 1061337-51-6 ]
  • 14-O-[(1R,2R,4R)-4-(4-Boc-amino-2-hydroxybutyl)amino-2-hydroxycyclohexylsulfanyl]acetyl}mutilin [ No CAS ]
YieldReaction ConditionsOperation in experiment
With lithium perchlorate In methanol at 100℃; for 1.5h; Microwave irradiation; 5 Intermediate 20: 14-O-[(1R,2R,4R)-4-(4-Boc-amino-2-hydroxybutyl)-amino-2-hydroxycyclohexyl-sulfanyl]-acetyl}mutilin BC-3781 (0.06 mmol) was dissolved in 5 ml of methanol. In the stirring solution, 0.07 mmol of Intermediate 19, LiClO4 (0.15 mmol), and the reaction mixture were added. The reaction mixture was heated to 100° C. in a microwave and reacted for 90 min. TLC detects that the reaction is complete, concentrated, added ethyl acetate, washed with saturated sodium chloride, separated, concentrated, and purified by over-speed silica gel column chromatography, ethyl acetate/petroleum ether as the elution solvent, gradient elution, to obtain a solid intermediate 20.
  • 9
  • [ 1072793-83-9 ]
  • [ 108-95-2 ]
  • C15H23NO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate In water; dimethyl sulfoxide; isopropyl alcohol at 80℃; for 16h;
  • 10
  • [ 1072793-83-9 ]
  • [ 767-00-0 ]
  • C16H22N2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate In water; dimethyl sulfoxide; isopropyl alcohol at 80℃; for 16h;
  • 11
  • [ 1072793-83-9 ]
  • [ 873-62-1 ]
  • C16H22N2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate In water; dimethyl sulfoxide; isopropyl alcohol at 80℃; for 16h;
  • 12
  • [ 611-20-1 ]
  • [ 1072793-83-9 ]
  • C16H22N2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate In water; dimethyl sulfoxide; isopropyl alcohol at 80℃; for 16h;
  • 13
  • [ 1072793-83-9 ]
  • [ 372-20-3 ]
  • C15H22FNO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate In water; dimethyl sulfoxide; isopropyl alcohol at 80℃; for 16h;
  • 14
  • [ 1072793-83-9 ]
  • [ 108-43-0 ]
  • C15H22ClNO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate In water; dimethyl sulfoxide; isopropyl alcohol at 80℃; for 16h;
  • 15
  • [ 1072793-83-9 ]
  • [ 108-39-4 ]
  • C16H25NO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate In water; dimethyl sulfoxide; isopropyl alcohol at 80℃; for 16h;
  • 16
  • [ 150-19-6 ]
  • [ 1072793-83-9 ]
  • C16H25NO5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate In water; dimethyl sulfoxide; isopropyl alcohol at 80℃; for 16h;
  • 17
  • [ 1072793-83-9 ]
  • [ 82380-18-5 ]
  • tert-butyl (4-(4-cyano-3-fluorophenoxy)-3-hydroxybutyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
37% With caesium carbonate In water; dimethyl sulfoxide; isopropyl alcohol at 80℃; for 16h;
  • 18
  • [ 1072793-83-9 ]
  • tert-butyl N-[2-[2-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-oxazolidin-5-yl]ethyl]carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: water; ethanol / 16 h / 90 °C 2: tetrahydrofuran / 16 h / 50 °C
  • 19
  • [ 89976-75-0 ]
  • [ 1072793-83-9 ]
  • tert-butyl N-[3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butyl]carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
24.6% In ethanol; water at 90℃; for 16h; 1 Step 1: tert-Butyl N-[3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butyl]carbamate To a solution of tert-butyl N-[2-(oxiran-2-yl)ethyl]carbamate (CAS 1072793-83-9, 260.06 mg, 1.39 mmol, 1.2 eq) in ethanol (9 mL)/water (1 mL) was added 6-amino-4H-1,4-benzoxazin-3- one (CAS 24036-52-0, 190.0 mg, 1.16 mmol, 1 eq) at 20 °C. The reaction mixture was stirred at 90 °C for 16 h. The reaction mixture was concentrated to provide the crude product. The crude product was dissolved into DMF (2.0 mL) and purified by prep-HPLC (formic acid) to give the title compound (100 mg, 0.280 mmol, 24.6% yield) as yellow solid. MS (ESP): m/z = 352.3 [M+H]+.
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1072793-83-9 ]

Esters

Chemical Structure| 220243-54-9

[ 220243-54-9 ]

tert-Butyl (3-(oxiran-2-yl)propyl)carbamate

Similarity: 0.95

Chemical Structure| 173436-02-7

[ 173436-02-7 ]

tert-Butyl (7-hydroxyheptyl)carbamate

Similarity: 0.88

Chemical Structure| 497107-76-3

[ 497107-76-3 ]

tert-Butyl methyl(3-(oxiran-2-yl)propyl)carbamate

Similarity: 0.87

Chemical Structure| 937367-26-5

[ 937367-26-5 ]

tert-Butyl (11-aminoundecyl)carbamate

Similarity: 0.86

Chemical Structure| 1187927-48-5

[ 1187927-48-5 ]

(S)-1-Boc-amino-butyl-3-amine

Similarity: 0.84

Related Parent Nucleus of
[ 1072793-83-9 ]

Epoxides

Chemical Structure| 220243-54-9

[ 220243-54-9 ]

tert-Butyl (3-(oxiran-2-yl)propyl)carbamate

Similarity: 0.95

Chemical Structure| 250659-32-6

[ 250659-32-6 ]

tert-Butyl (1R,3s,5S)-6-oxabicyclo[3.1.0]hexan-3-ylcarbamate

Similarity: 0.88

Chemical Structure| 216578-35-7

[ 216578-35-7 ]

tert-Butyl (1R,3r,5S)-6-oxabicyclo[3.1.0]hexan-3-ylcarbamate

Similarity: 0.88

Chemical Structure| 497107-76-3

[ 497107-76-3 ]

tert-Butyl methyl(3-(oxiran-2-yl)propyl)carbamate

Similarity: 0.87