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[ CAS No. 1477949-42-0 ] {[proInfo.proName]}

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Chemical Structure| 1477949-42-0
Chemical Structure| 1477949-42-0
Structure of 1477949-42-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1477949-42-0 ]

CAS No. :1477949-42-0 MDL No. :N/A
Formula : C15H22N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HTOYBIILVCHURC-UHFFFAOYSA-N
M.W : 278.35 Pubchem ID :72946782
Synonyms :
CAY-10683

Calculated chemistry of [ 1477949-42-0 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 11
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 77.34
TPSA : 67.43 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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.67
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 1.6 mg/ml ; 0.00576 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.344 mg/ml ; 0.00124 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.95
Solubility : 0.00311 mg/ml ; 0.0000112 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 1477949-42-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1477949-42-0 ]

* 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 [ 1477949-42-0 ]

[ 1477949-42-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 4143-09-3 ]
  • [ 64-04-0 ]
  • [ 1477949-42-0 ]
YieldReaction ConditionsOperation in experiment
92% With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane at 0 - 20℃; Inert atmosphere;
92% With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane at 0 - 20℃; Inert atmosphere; Ethyl 3-(phenethylcarbamoyl)propylcarbamate (santacruzamate A. 1): General procedure: 4- ((ethoxycarbonyl)amino)butanoic acid (0.40 g, 2.28 mmol) was dissolved in CH2CI2 (7 mL) and cooled to 0 °C. Phenethylamine (0.327 mL, 2.60 mmol) and triethylamine (0.64 mL, 4.56 mmol) were added to the solution followed by l-ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride (0.50 g, 2.60 mmol) in one portion. 4-Dimethylaminopyridine (catalytic (cat.)) was added and the solution was stirred at 0 °C for 60 min, then overnight at room temperature. The resulting solution was diluted with additional CH2CI2 (20 mL) and washed sequentially with 10 mL of each of the following: 1.0 M HC1, sat. NaHCC^, H20, brine. The organic layer was dried over Na2S04 and concentrated to give a residue that was recrystallized by trituration with hexanes. Upon cooling to 0 °C the solution was filtered to yield 1, which was obtained as a white solid (0.58 g, 92 % yield): mp 112-113 °C; IR vmax (film) 3345, 3288, 1703, 1699, 1655, 1543, 1538, 1446, 1307, 1285, 1249, 1223, 1139, 1050, 1031; lR NMR (500 MHz, CDC13) 5 7.30-7.36 (m, 2H), 7.20-7.28 (m, 3H), 5.96 (br s, 1H), 4.96 (br s, 1H), 4.12 (q, J= 6.94 Hz, 2H), 3.55 (q, J= 6.73 Hz, 2H), 3.20 (q, J= 5.88 Hz, 2H), 2.85 (t, J= 6.94 Hz, 2H), 2.20 (t, J= 6.94 Hz, 2H), 1.82 (pentet, J= 6.78 Hz, 2H), 1.25 (t, J= 7.25 Hz, 3H); 13C NMR (126 MHz, CDCI3) δ 172.5, 157.1, 138.9, 128.8, 128.6, 126.5, 60.8, 40.6, 40.2, 35.7, 33.7, 26.1, 14.7; ESI-MS m/z (%) 301.1 (8, [M+Na]+), 280.2 (25) 279.3 (100, [M+H]+); HRESI-MS [M+H]+ m/z 279.1726 (calculated for Ci5H23N203,
70% With 4-methyl-morpholine; 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride In tetrahydrofuran at 0 - 20℃; for 14.25h; Inert atmosphere; 2 1.1 Ethyl (4-oxo-4-(phenethylamino)butyl)carbamate, 5a (Santacruzamate-A) In a round bottom flask oven dried, to a dry THF solution (3.6 mL) of 11 (50 mg, 0.28 mmol) phenylethylamine (70 mg, 0.57 mmol, 72 μL) was added dropwise and the reaction mixture was stirred under dry N2 atmosphere at 0 °C for 15 min. After that period, NMM (1.26 mmol, 139 μL) and DMTMM (140 mg, 0.50 mmol) were added and the mixture allowed to reach room temperature up to 14h. The crude mixture was washed twice with Na2CO3ss and the aqueous phase extracted with EtOAc. The collected organic phases were then washed twice with NH4Clss and then extracted with EtOAc. The collected organic phases were washed twice with NaClss and then extracted with EtOAc. The final collected organic phases were dried under Na2SO4 and then filtered; and solvent evaporated in vacuo. The crude mixture was purified by column chromatography (DCM/MeOH 9:1) to afford compound 5a as white solid (55 mg, 70%). Experimental data are in agreement to those reported in literature.1 1H NMR (300 MHz, Methanol-d4) δ 7.35 - 7.14 (m, 5H), 4.06 (q, J = 7.0 Hz, 2H), 3.40 (t, J = 7.3 Hz, 2H), 3.07 (t, J = 6.9 Hz, 2H), 2.79 (t, J = 7.3 Hz, 2H), 2.16 (t, J = 7.5 Hz, 2H), 1.73 (p, J = 7.1 Hz, 2H), 1.22 (t, J = 7.0 Hz, 3H) ppm. 13C NMR (75 MHz, MeOD) δ: 176.27, 159.88, 141.09, 130.32, 129.98, 127.84, 127.80, 61.73, 41.92, 41.07, 36.43, 34.22, 27.18 ppm. HRMS (ESI-Q-TOF) m/z [M+H]+ Calcd. for C15H23N2O3 279.1703; Found 279.1714
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane at 0 - 20℃;

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