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[ CAS No. 64037-16-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 64037-16-7
Chemical Structure| 64037-16-7
Chemical Structure| 64037-16-7
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Product Details of [ 64037-16-7 ]

CAS No. :64037-16-7 MDL No. :MFCD01664146
Formula : C7H5N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :QHVCONQZXJPGQZ-UHFFFAOYSA-N
M.W : 179.13 Pubchem ID :46389
Synonyms :

Calculated chemistry of [ 64037-16-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.24
TPSA : 97.87 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.98
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : -0.24
Log Po/w (SILICOS-IT) : -1.01
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.646 mg/ml ; 0.00361 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.084 mg/ml ; 0.000469 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.94
Solubility : 2.08 mg/ml ; 0.0116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.59

Safety of [ 64037-16-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 64037-16-7 ]

* 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 [ 64037-16-7 ]
  • Downstream synthetic route of [ 64037-16-7 ]

[ 64037-16-7 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 97-51-8 ]
  • [ 39835-28-4 ]
  • [ 64037-16-7 ]
Reference: [1] Gazzetta Chimica Italiana, 1959, vol. 89, p. 1009,1013
  • 2
  • [ 127099-85-8 ]
  • [ 99-57-0 ]
  • [ 64037-16-7 ]
YieldReaction ConditionsOperation in experiment
55% With boron trifluoride diethyl etherate In 1,4-dioxane at 80℃; Inert atmosphere General procedure: To a solution of the corresponding 2-aminophenol (1equiv) and cyanoguanidine (3 equiv) in 1,4-dioxane (30 mL/g of 2-aminophenol)was added boron trifluoride diethyl etherate (3.0 equiv). The reaction was heated under argon atmosphere at 80°C until completion (TLC monitoring, 5-16h). Then, the cooled reaction mixture was quenched with coldsaturated aqueous sodium hydrogen carbonate (100mL/g of 2-aminophenol) and extracted with ethyl acetate (3×100 mL). The combinedorganic layers were dried with anhydrous MgSO4 and evaporated.Depending on purity of the crude material, the residue was washed EtOAc,acetone or another organic solvent, or purified by silicagel flashchromatography (cyclohexane/EtOAc, 100/0 to 0/100, v/v) to afford the desiredproduct. All physical data of the knowncompounds were in agreement with those reported in the literature.
Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 17, p. 1642 - 1645
  • 3
  • [ 99-57-0 ]
  • [ 104619-51-4 ]
  • [ 64037-16-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2003, vol. 40, # 1, p. 191 - 193
[2] Patent: WO2010/111483, 2010, A1, . Location in patent: Page/Page column 149
  • 4
  • [ 506-68-3 ]
  • [ 99-57-0 ]
  • [ 64037-16-7 ]
Reference: [1] Heterocycles, 2003, vol. 60, # 9, p. 2023 - 2044
[2] Journal of Pharmaceutical Sciences, 1964, vol. 53, p. 538 - 544
[3] Journal of the Chemical Society, 1961, p. 5275 - 5284
  • 5
  • [ 39835-09-1 ]
  • [ 64037-16-7 ]
Reference: [1] Annali di Chimica (Rome, Italy), 1958, vol. 48, p. 657,660
  • 6
  • [ 97-51-8 ]
  • [ 39835-28-4 ]
  • [ 64037-16-7 ]
Reference: [1] Gazzetta Chimica Italiana, 1959, vol. 89, p. 1009,1013
  • 7
  • [ 89853-14-5 ]
  • [ 64037-16-7 ]
Reference: [1] Journal of the Chemical Society, 1961, p. 5275 - 5284
  • 8
  • [ 506-68-3 ]
  • [ 61702-43-0 ]
  • [ 64037-16-7 ]
Reference: [1] Journal of the Chemical Society, 1960, p. 2369 - 2370
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