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[ CAS No. 81477-94-3 ] {[proInfo.proName]}

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Chemical Structure| 81477-94-3
Chemical Structure| 81477-94-3
Structure of 81477-94-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 81477-94-3 ]

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Product Details of [ 81477-94-3 ]

CAS No. :81477-94-3 MDL No. :MFCD00134280
Formula : C19H21NO2 Boiling Point : -
Linear Structure Formula :(C6H5)2CNCH2C(O)OC(CH3)3 InChI Key :YSHDPXQDVKNPKA-UHFFFAOYSA-N
M.W : 295.38 Pubchem ID :688171
Synonyms :
Chemical Name :tert-Butyl 2-((diphenylmethylene)amino)acetate

Calculated chemistry of [ 81477-94-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.26
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 89.74
TPSA : 38.66 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.4
Log Po/w (XLOGP3) : 4.45
Log Po/w (WLOGP) : 3.87
Log Po/w (MLOGP) : 3.41
Log Po/w (SILICOS-IT) : 4.7
Consensus Log Po/w : 3.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.48
Solubility : 0.00973 mg/ml ; 0.0000329 mol/l
Class : Moderately soluble
Log S (Ali) : -4.98
Solubility : 0.00309 mg/ml ; 0.0000105 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.3
Solubility : 0.000147 mg/ml ; 0.000000498 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.0

Safety of [ 81477-94-3 ]

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 [ 81477-94-3 ]

* 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 [ 81477-94-3 ]

[ 81477-94-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 3913-23-3 ]
  • [ 81477-94-3 ]
  • 2-(benzhydrylidene-amino)-3-(2-methoxy-5-nitro-phenyl)-propionic acid <i>tert</i>-butyl ester [ No CAS ]
  • 2
  • [ 407-97-6 ]
  • [ 81477-94-3 ]
  • tert-butyl (RS)-2-((diphenylmethylene)amino)-7-fluoroheptanoate [ No CAS ]
  • 3
  • [ 192702-01-5 ]
  • [ 81477-94-3 ]
  • (S)-tert-butyl N-(diphenylmethylene)-(3-chloro-4-fluorophenyl)alaninate [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% With C37H37N2O(1+)*Br(1-); potassium hydroxide; In chloroform; water; toluene; at -40℃; for 72h; A 10 mL reactiontube was charged with 2 (30 mg, 0.1 mmol), 3,5-dichlorobenzyl bromide (119 mg, 0.5 mmol, 5 equivalent), catalyst 1f (6 mg, 0.01 mmol, 0.1 equivalent) and toluene and CHCl3 (1.5 mL, 2:1 v/v),and the mixture was cooled to 40 C. After the mixture was stirred for 10 min, 50% aq. KOH (28L, 0.1 mmol, 5 equivalent) was added, and the whole reaction mixture was stirred at 40 C for72 h before being allowed to warm to ambient temperature. The reaction was quenched by addingH2O (2 mL), and the resulting mixture was extracted with EtOAc (3 10 mL). The combined extractswere washed with brine (10 mL) and dried (anhydrous Na2SO4), and the crude product was purifiedby flash column chromatography (eluting with hexane/EtOAc, 50:1) to afford 4a (43 mg, 95% yield)as light yellow liquid. 97% ee; []20D 178.8 (c = 1.0, CH2Cl2); 1H-NMR (400 MHz, CDCl3): 7.57 (s,1H), 7.55 (d, J = 1.4 Hz, 1H), 7.40-7.29 (m, 6H), 7.16 (t, J = 1.7 Hz, 1H), 6.95 (d, J = 1.7 Hz, 2H), 6.76(d, J = 6.1 Hz, 2H), 4.12 (dd, J = 8.9, 4.6 Hz, 1H), 3.19-3.08 (m, 2H), 1.45 (s, 9H); 13C-NMR (100 MHz,CDCl3): 171.1, 170.2, 141.7, 139.2, 136.1, 134.4, 130.3, 128.7, 128.6, 128.3, 128.3, 128.0, 127.6, 126.4, 81.6,66.9, 38.9, 28.0; HRMS (ESI, positive): Calcd. for C26H26Cl2NO2 [M + H]+ 454.1335, found: 454.1333.HPLC analysis: Daicel Chiralcel OD-H, n-hexane/isopropanol = 95:5, flow rate = 0.5 mL/min.
  • 4
  • [ 192702-01-5 ]
  • [ 81477-94-3 ]
  • (R)-tert-butyl N-(diphenylmethylene)-(3-chloro-4-fluorophenyl)alaninate [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% With C37H37N2O(1+)*Br(1-); potassium hydroxide; In chloroform; water; toluene; at -40℃; for 72h; A 10 mL reactiontube was charged with 2 (30 mg, 0.1 mmol), 3,5-dichlorobenzyl bromide (119 mg, 0.5 mmol, 5 equivalent), catalyst 1f (6 mg, 0.01 mmol, 0.1 equivalent) and toluene and CHCl3 (1.5 mL, 2:1 v/v),and the mixture was cooled to 40 C. After the mixture was stirred for 10 min, 50% aq. KOH (28L, 0.1 mmol, 5 equivalent) was added, and the whole reaction mixture was stirred at 40 C for72 h before being allowed to warm to ambient temperature. The reaction was quenched by addingH2O (2 mL), and the resulting mixture was extracted with EtOAc (3 10 mL). The combined extractswere washed with brine (10 mL) and dried (anhydrous Na2SO4), and the crude product was purifiedby flash column chromatography (eluting with hexane/EtOAc, 50:1) to afford 4a (43 mg, 95% yield)as light yellow liquid. 97% ee; []20D 178.8 (c = 1.0, CH2Cl2); 1H-NMR (400 MHz, CDCl3): 7.57 (s,1H), 7.55 (d, J = 1.4 Hz, 1H), 7.40-7.29 (m, 6H), 7.16 (t, J = 1.7 Hz, 1H), 6.95 (d, J = 1.7 Hz, 2H), 6.76(d, J = 6.1 Hz, 2H), 4.12 (dd, J = 8.9, 4.6 Hz, 1H), 3.19-3.08 (m, 2H), 1.45 (s, 9H); 13C-NMR (100 MHz,CDCl3): 171.1, 170.2, 141.7, 139.2, 136.1, 134.4, 130.3, 128.7, 128.6, 128.3, 128.3, 128.0, 127.6, 126.4, 81.6,66.9, 38.9, 28.0; HRMS (ESI, positive): Calcd. for C26H26Cl2NO2 [M + H]+ 454.1335, found: 454.1333.HPLC analysis: Daicel Chiralcel OD-H, n-hexane/isopropanol = 95:5, flow rate = 0.5 mL/min.
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