Home Cart 0 Sign in  

[ CAS No. 1429651-50-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1429651-50-2
Chemical Structure| 1429651-50-2
Structure of 1429651-50-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1429651-50-2 ]

Related Doc. of [ 1429651-50-2 ]

Alternatived Products of [ 1429651-50-2 ]

Product Details of [ 1429651-50-2 ]

CAS No. :1429651-50-2 MDL No. :MFCD27952937
Formula : C17H18N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :RFAZNTABYJYOAR-UHFFFAOYSA-N
M.W : 314.34 Pubchem ID :71532921
Synonyms :

Calculated chemistry of [ 1429651-50-2 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.18
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 85.03
TPSA : 89.87 Ų

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) : -7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 1.71 mg/ml ; 0.00544 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 1.1 mg/ml ; 0.0035 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0178 mg/ml ; 0.0000566 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 1429651-50-2 ]

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 [ 1429651-50-2 ]

* 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.

  • Upstream synthesis route of [ 1429651-50-2 ]
  • Downstream synthetic route of [ 1429651-50-2 ]

[ 1429651-50-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 1429653-16-6 ]
  • [ 1429651-50-2 ]
YieldReaction ConditionsOperation in experiment
68% With trifluoroacetic acid In dichloromethane 4- (2- ( (2- ( ( ert-butyldimethylsilyl) oxy) ethyl) (phenyl) amino) -2-oxoethyl) -W-hydroxybenzamide 5 (16 mg, 0.037 mmol) was dissolved in 5percent TFA in CH2C12 (3 mL) and stirred for 5 min. Then the organic layer was concentrated in vacuo. The crude product was purified by preparative chromatography on silica gel (CH2Cl2/MeOH, 10:1) to yield target compound 5. Yield 8 mg, 68percent. Rf = 0.23, l NMR (CD3OD, 400 MHz): δ 7.64 (d, J = 8.4 Hz, 2H) , 7.45 (m, 3H) , 7.29 (d, J= 8.0 Hz, 2H) , 7.14 (d, J= 8.0 Hz, 2H) , 3.86 (t, J= 6.0 Hz, 2H) , 3.68 (t, J = 6.0 Hz, 2H) , 3.55 (s, 2H) ; 13C NMR (CD3OD, 100 MHz): δ 172.0, 166.9, 142.7, 139.7, 130.9, 129.9, 129.4, 128.7, 128.5, 127.1, 58.8, 51.8, 41.0; [M+H]+ = 315.26 (APCI+) .
Reference: [1] Patent: WO2013/52110, 2013, A1, . Location in patent: Page/Page column 46; 48
  • 2
  • [ 1429653-12-2 ]
  • [ 1429651-50-2 ]
Reference: [1] Patent: WO2013/52110, 2013, A1,
  • 3
  • [ 22744-12-3 ]
  • [ 1429651-50-2 ]
Reference: [1] Patent: WO2013/52110, 2013, A1,
  • 4
  • [ 73401-74-8 ]
  • [ 1429651-50-2 ]
Reference: [1] Patent: WO2013/52110, 2013, A1,
  • 5
  • [ 122-98-5 ]
  • [ 1429651-50-2 ]
Reference: [1] Patent: WO2013/52110, 2013, A1,
  • 6
  • [ 62-53-3 ]
  • [ 1429651-50-2 ]
Reference: [1] Patent: WO2013/52110, 2013, A1,
  • 7
  • [ 227805-38-1 ]
  • [ 1429651-50-2 ]
Reference: [1] Patent: WO2013/52110, 2013, A1,
Same Skeleton Products
Historical Records