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[ CAS No. 1227594-72-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1227594-72-0
Chemical Structure| 1227594-72-0
Chemical Structure| 1227594-72-0
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Quality Control of [ 1227594-72-0 ]

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Product Details of [ 1227594-72-0 ]

CAS No. :1227594-72-0 MDL No. :MFCD15530274
Formula : C8H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SXAHXCKRWVFPKB-UHFFFAOYSA-N
M.W : 167.16 Pubchem ID :46318121
Synonyms :

Calculated chemistry of [ 1227594-72-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.65
TPSA : 59.42 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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : -0.62
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 0.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -1.78
Solubility : 2.8 mg/ml ; 0.0168 mol/l
Class : Very soluble
Log S (Ali) : -1.89
Solubility : 2.16 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.91
Solubility : 2.08 mg/ml ; 0.0124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 1227594-72-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1227594-72-0 ]

* 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 [ 1227594-72-0 ]

[ 1227594-72-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2246571-67-3 ]
  • [ 1227594-72-0 ]
  • [ 2246568-21-6 ]
YieldReaction ConditionsOperation in experiment
63% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; N-ethyl-N,N-diisopropylamine In 1-methyl-pyrrolidin-2-one at 60℃; 147 EXAMPLE 147: 6-(4-(2,4-difluorophenoxy')piperidin-l-vn-5-(2-methoxy-5- methylnicotinamdo)-ArJV-dimethylncotinamide [0477] To a 20 mL vial was added 5-amino-6-(4-(2,4-difluorophenoxy)piperidin-l-}'l)-NN- dimethylnicotinamide (0, 150 g, 0.399 mmol), 2-methoxy-5-metliylnicotinic acid (0.080 g, 0.478 mmol), ΝMΡ (2.0 mL) and DIPEA (0.278 mL, 1.594 mmol). While stimng, 2,4,6-tripropyl- 1,3,5,2,4,6-trioxatriphosphinane 2,4,6-trioxide (0.522 rnL, 0.877 rnmol) was added and the reaction mixture stirred at 60°C overnight. The reaction was quenched with water (12 mL). The aqueous mixture was extracted twice with IPAc. The organic extracts were combined and washed with saturated (aq) NaCl, dried over NaiSO-i., filtered, and concentrated. The concentrated red oil was taken up in EtOH (10 mL) and to this was added a few drops of water. The milky-red mixture was heated to 74°C and the mixture became homogeneous. Upon cooling a solid crystallized out of solution. After stirring for 2 hours, the solid was filtered and washed with 20% EtOH in water. The solid was de-liquored on the filter, transferred to a vial, and dried overnight at 60°C in a vacuum oven to give the title compound as a white solid (131.7 mg, 63.0%). NMR (400 MHz, DMSO-afe) δ ppm 1.07 (t, J=6.95 Hz, 1H), 1,80 - 1.93 (m, 2 H), 2.04 - 2, 16 (m, 2 H), 2.34 (s, 3 H), 2.92 - 3,04 (m, 8 H), 3.20 -3.29 (m, 2 H), 4.14 (s, 3 H), 4.57 (dq,./ 7 93. 3.93 Hz, 1H), 6.95 - 7.12 (m, 1H), 7.24 - 7.40 (m, 3 H), 8.28 (s, 2 l i s. 9.24 (s, 1H), 10.19 (s, 1H); ESI-MS m/z [M+H 526.2,
  • 2
  • [ 1227594-72-0 ]
  • [ 2306369-77-5 ]
  • [ 2407451-77-6 ]
YieldReaction ConditionsOperation in experiment
63% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine In ethyl acetate at 80℃; for 3h; 11 Example 11: (S)-2-Methoxy-5-methyl-/V-(6-(4-(l,l,l-trifluoropropan-2-yl)-4//-l,2,4- triazol-3-yl)pyridin-2-yl)nicotinamide 2-Methoxy-5-methyl-pyridine-3-carboxylic acid (88 mg, 0.52 mmol) and 6-[4-[( 15)- 2,2,2-trifluoro-l-methyl-ethyl]-l,2,4-triazol-3-yl]pyridin-2-amine (135 mg, 0.52 mmol) were dissolved in triethylamine (0.73 mL, 5.25 mmol). Propylphosphonic anhydride (> 50 wt % in EtOAc, 0.55 mL) was added and the reaction was heated at 80 °C for 3 h. The reaction was cooled to rt and quenched by addition of MeOH (5 mL). The resulting solid was filtered and dried in vacuo to give the title compound (135 mg, 63%) as a white solid. 'H NMR (400 MHz, CDCl3) d 10.49 (s, 1H), 8.50 (dd, 7=0.75, 8.28 Hz, 1H), 8.45 (d, 7=1.00 Hz, 1H), 8.41 - 8.43 (m, 1H), 8.17 (dd, 7=0.75, 2.51 Hz, 1H), 8.14 (dd, 7=0.88, 7.66 Hz, 1H), 7.93 (t, 7=8.03 Hz, 1H), 6.76 (quin, 7=7.28 Hz, 1H), 4.17 (s, 3H), 2.37 (s, 3H), 1.83 (d, 7=7.28 Hz, 3H). MS (ESI): 407.1 [M + H]+.
63% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine In ethyl acetate at 110℃; for 0.5h; Microwave irradiation;
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