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[ CAS No. 722549-98-6 ] {[proInfo.proName]}

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Chemical Structure| 722549-98-6
Chemical Structure| 722549-98-6
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Product Details of [ 722549-98-6 ]

CAS No. :722549-98-6 MDL No. :MFCD09991750
Formula : C9H13N3O Boiling Point : -
Linear Structure Formula :- InChI Key :KEQRMEXRBFYCCN-UHFFFAOYSA-N
M.W : 179.22 Pubchem ID :21934537
Synonyms :

Calculated chemistry of [ 722549-98-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.37
TPSA : 51.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 0.25
Log Po/w (WLOGP) : 0.13
Log Po/w (MLOGP) : 0.08
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.38
Solubility : 7.4 mg/ml ; 0.0413 mol/l
Class : Very soluble
Log S (Ali) : -0.89
Solubility : 23.1 mg/ml ; 0.129 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.85
Solubility : 2.53 mg/ml ; 0.0141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 722549-98-6 ]

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 [ 722549-98-6 ]

* 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 [ 722549-98-6 ]
  • Downstream synthetic route of [ 722549-98-6 ]

[ 722549-98-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 110-91-8 ]
  • [ 84249-14-9 ]
  • [ 722549-98-6 ]
Reference: [1] Patent: WO2012/3283, 2012, A1, . Location in patent: Page/Page column 92
  • 2
  • [ 110-91-8 ]
  • [ 202216-99-7 ]
  • [ 722549-98-6 ]
YieldReaction ConditionsOperation in experiment
75% at 200℃; for 0.0833333 h; Microwave (CSA Discover) Example 1 4-morpholin-4-ylpyridin-2-amine 4-chloropyridin-2-amine (800 mg, 6.22 mmol) was combined with morpholine (8.0 mL) in 2 mL DMA in a sealed vessel. This mixture was heated in the microwave (CSA Discover) for 5 minutes at 200C. Upon cooling, the reaction was concentrated in vacuo and purified via silica gel chromatography (eluent : 95/5/0. 5 CH2CI2/MEOH/NH40H) to give 837 mg of the product as a yellow solid. Yield : 75percent. 1H NMR (DMSO-d6) D 7.70-7. 64 (m, 1H), 6.59-6. 54 (m, 1H), 6.05-6. 00 (m, 1H), 3.74-3. 65 (m, 4H), 3.45-3. 37 (m, 4H). Mass Spectral Data Calculated Mass: 179.20 Found Mass: 180.11 (FOR MH+) Elemental Analysis Calculated for C9H13N3O1#0.1 H2O C, 59.72 ; H, 7.35 ; N, 23.21 Found C, 59.66 ; H, 7.25 ; N, 23.20
Reference: [1] Patent: WO2004/58760, 2004, A1, . Location in patent: Page 68
  • 3
  • [ 110-91-8 ]
  • [ 19798-80-2 ]
  • [ 722549-98-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 4, p. 845 - 849
[2] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 4, p. 839 - 844
[3] Patent: US2010/29638, 2010, A1, . Location in patent: Page/Page column 79
[4] Patent: EP2766359, 2016, B1, . Location in patent: Paragraph 0991
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