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[ CAS No. 1124-16-9 ] {[proInfo.proName]}

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Chemical Structure| 1124-16-9
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Product Details of [ 1124-16-9 ]

CAS No. :1124-16-9 MDL No. :MFCD00514520
Formula : C7H13N3 Boiling Point : -
Linear Structure Formula :- InChI Key :OCSWHADWFJTNAZ-UHFFFAOYSA-N
M.W : 139.20 Pubchem ID :121018
Synonyms :

Calculated chemistry of [ 1124-16-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.57
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.47
TPSA : 43.84 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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 1.36
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 0.49
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 3.26 mg/ml ; 0.0234 mol/l
Class : Very soluble
Log S (Ali) : -1.5
Solubility : 4.41 mg/ml ; 0.0317 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.23
Solubility : 8.14 mg/ml ; 0.0585 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 1124-16-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1124-16-9 ]

* 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.

  • Upstream synthesis route of [ 1124-16-9 ]
  • Downstream synthetic route of [ 1124-16-9 ]

[ 1124-16-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1201935-41-2 ]
  • [ 1124-16-9 ]
  • [ 1224887-10-8 ]
YieldReaction ConditionsOperation in experiment
15% at 160℃; for 0.666667 h; Microwave irradiation Example 41a
2-[(5-Chloro-2-[3-methyl-1-(1-methylethyl)-1H-pyrazol-5-yl]amino}-4-pyridinyl)amino]-N-(methyloxy)benzamide
A microwave tube was charged with 2-[(2,5-dichloro-4-pyridinyl)amino]-N-(methyloxy)benzamide (70 mg, 0.224 mmol), {3-methyl-1-(1-methylethyl)-1H-pyrazol-5-amine (70 mg, 0.503 mmol) and cesium carbonate (230 mg, 0.706 mmol).
The reaction mixture was degassed with nitrogen for 10 min.
At same time, BINAP (50 mg, 0.080 mmol) and palladium(II) acetate (10 mg, 0.045 mmol) were added.
The reaction mixture was heated in a microwave at 160° C. for 40 min.
The crude material was purified on reverse-phase HPLC (Gilson) eluding with CH3CN/H2O with 0.1percent formic acid which gave a title compound (15 mg, 15percent); MS: M (C20H23ClN6O2)=414.89, (M+H)+=415, 416; 1H NMR (400 MHz, CHLOROFORM-d) δ ppm 9.42 (br. s., 1H) 8.71 (br. s., 1H) 8.02 (s, 1H) 7.54 (br. s., 1H) 7.06 (t, J=7.5 Hz, 1H) 6.48 (s, 1H) 6.32 (br. s., 1H) 5.86 (s, 1H) 4.47 (dt, J=13.4, 6.7 Hz, 1H) 3.92 (s, 3H) 2.26 (s, 3H) 1.41-1.43 (d, J=6.6 Hz, 2H).
15% at 160℃; for 0.666667 h; Inert atmosphere; Microwave irradiation 2-[(5-Chloro-2-[3-methyl- 1 -(1 -methylethyl)- 1 H-pyrazol-5-yllami no)-4-pyridi nyl)aminol-N( methyloxy)benzamideA microwave tube was charged with 2-[(2,5-dichloro-4-pyridinyl)amino]-N- (methyloxy)benzamide (70 mg, 0.224 mmol), {3-methyl-1-(1-methylethyl)-1H-pyrazol-5- amine (70 mg, 0.503 mmol) and cesium carbonate (230 mg, 0.706 mmol). The reactionmixture was degassed with nitrogen for 10 mm. At same time, BINAP (50 mg, 0.080 mmol) and palladium(ll) acetate (10 mg, 0.045 mmol) were added. The reaction mixture was heated in a microwave at 160 °C for 40 mm. The crude material was purified on reverse-phase HPLC (Gilson) eluting with CH3CNH20 with 0.1percent formic acid which gave a title compound (15mg, 15percent); MS: M(C20H23C1N602) = 414.89, (M+H) = 415, 416; 1H NMR(400 MHz, CHLOROFORM-d) 6 ppm 9.42 (br. s., 1 H) 8.71 (br. s., 1 H) 8.02 (s, 1 H) 7.54 (br. s., 1H) 7.06 (t, J=7.5 Hz, 1 H) 6.48 (s, 1 H) 6.32 (br. s., 1 H) 5.86 (s, 1 H) 4.47 (dt, J=13.4, 6.7 Hz, 1 H) 3.92 (s, 3 H) 2.26 (s, 3 H) 1.41 - 1.43 (d, J = 6.6 Hz, 2H).
Reference: [1] Patent: US2010/113475, 2010, A1, . Location in patent: Page/Page column 23-24
[2] Patent: WO2013/3575, 2013, A1, . Location in patent: Page/Page column 53
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