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[ CAS No. 36725-28-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 36725-28-7
Chemical Structure| 36725-28-7
Chemical Structure| 36725-28-7
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Product Details of [ 36725-28-7 ]

CAS No. :36725-28-7 MDL No. :MFCD01692712
Formula : C11H13N3O Boiling Point : -
Linear Structure Formula :- InChI Key :GDMRFHZLKNYRRO-UHFFFAOYSA-N
M.W : 203.24 Pubchem ID :161928
Synonyms :

Calculated chemistry of [ 36725-28-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 66.85
TPSA : 67.48 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) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.94 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (Ali) : -1.81
Solubility : 3.16 mg/ml ; 0.0155 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.106 mg/ml ; 0.000521 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.94

Safety of [ 36725-28-7 ]

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 [ 36725-28-7 ]

* 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 [ 36725-28-7 ]
  • Downstream synthetic route of [ 36725-28-7 ]

[ 36725-28-7 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 120757-13-3 ]
  • [ 36725-28-7 ]
YieldReaction ConditionsOperation in experiment
65% at 80℃; for 18 h; To a solution of Intermediate 3, 2.69 g (11.04 minol), in ethanol, 70 mL, was added hydrazine hydrate, 1.40 mL (28.7 minol), the reaction was heated at 8000 for 18 hours. The reaction wasconcentrated under vacuum and triturated with ethyl acetate to give the desired product Intermediate 7, 1.46 g (65percent).1H NMR (300 MHz, CD3OD): 6 [ppm] = 1.13 (d, 3H), 2.33 (d, IH), 2.66 (dd, IH), 3.28-3.40 (m, IH), 6.68 (d, 2H), 7.56 (d, 2H).UPLC-MS (Method 3): R = 0.47 min., 100percent. MS (ESIpos): m/z (M÷H) 204.
Reference: [1] Arzneimittel-Forschung/Drug Research, 2007, vol. 57, # 10, p. 641 - 646
[2] Journal of Heterocyclic Chemistry, 1988, vol. 25, # 6, p. 1689 - 1695
[3] Patent: WO2018/86703, 2018, A1, . Location in patent: Page/Page column 204
  • 2
  • [ 101328-84-1 ]
  • [ 36725-28-7 ]
Reference: [1] Patent: WO2011/7123, 2011, A1, . Location in patent: Page/Page column 12
  • 3
  • [ 81937-39-5 ]
  • [ 36725-28-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, # 6, p. 1689 - 1695
[2] Medicinal Chemistry Research, 2011, vol. 20, # 3, p. 287 - 292
  • 4
  • [ 5473-15-4 ]
  • [ 36725-28-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, # 6, p. 1689 - 1695
  • 5
  • [ 120757-16-6 ]
  • [ 36725-28-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, # 6, p. 1689 - 1695
  • 6
  • [ 120757-15-5 ]
  • [ 36725-28-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, # 6, p. 1689 - 1695
  • 7
  • [ 120757-14-4 ]
  • [ 36725-28-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, # 6, p. 1689 - 1695
  • 8
  • [ 36725-27-6 ]
  • [ 36725-28-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, # 6, p. 1689 - 1695
  • 9
  • [ 81112-08-5 ]
  • [ 36725-28-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, # 6, p. 1689 - 1695
  • 10
  • [ 120757-17-7 ]
  • [ 36725-28-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, # 6, p. 1689 - 1695
  • 11
  • [ 16960-49-9 ]
  • [ 36725-28-7 ]
Reference: [1] Medicinal Chemistry Research, 2011, vol. 20, # 3, p. 287 - 292
  • 12
  • [ 63514-63-6 ]
  • [ 36725-28-7 ]
Reference: [1] Medicinal Chemistry Research, 2011, vol. 20, # 3, p. 287 - 292
  • 13
  • [ 103-84-4 ]
  • [ 36725-28-7 ]
Reference: [1] Medicinal Chemistry Research, 2011, vol. 20, # 3, p. 287 - 292
  • 14
  • [ 36725-28-7 ]
  • [ 109-77-3 ]
  • [ 141505-33-1 ]
Reference: [1] Patent: WO2011/7123, 2011, A1, . Location in patent: Page/Page column 11-12
  • 15
  • [ 36725-28-7 ]
  • [ 141505-33-1 ]
Reference: [1] Patent: WO2011/7123, 2011, A1,
[2] Patent: WO2011/7123, 2011, A1,
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