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[ CAS No. 5734-66-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5734-66-7
Chemical Structure| 5734-66-7
Chemical Structure| 5734-66-7
Structure of 5734-66-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5734-66-7 ]

CAS No. :5734-66-7 MDL No. :MFCD10698994
Formula : C6H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :QDSSWFSXBZSFQO-UHFFFAOYSA-N
M.W : 139.16 Pubchem ID :135481114
Synonyms :

Calculated chemistry of [ 5734-66-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.23
TPSA : 72.03 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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : 0.33
Log Po/w (MLOGP) : -0.11
Log Po/w (SILICOS-IT) : 0.44
Consensus Log Po/w : 0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.5
Solubility : 4.37 mg/ml ; 0.0314 mol/l
Class : Very soluble
Log S (Ali) : -1.76
Solubility : 2.42 mg/ml ; 0.0174 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.48
Solubility : 4.59 mg/ml ; 0.033 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 5734-66-7 ]

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 [ 5734-66-7 ]

* 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 [ 5734-66-7 ]
  • Downstream synthetic route of [ 5734-66-7 ]

[ 5734-66-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 50-01-1 ]
  • [ 4949-44-4 ]
  • [ 5734-66-7 ]
Reference: [1] RSC Advances, 2014, vol. 4, # 29, p. 15087 - 15090
  • 2
  • [ 593-85-1 ]
  • [ 4949-44-4 ]
  • [ 5734-66-7 ]
Reference: [1] Journal of the American Chemical Society, 1936, vol. 58, p. 287
[2] Journal of the Chemical Society, 1936, p. 157
  • 3
  • [ 5734-66-7 ]
  • [ 514854-12-7 ]
Reference: [1] Journal of Chemical Research - Part S, 2002, # 10, p. 482 - 484
  • 4
  • [ 5734-66-7 ]
  • [ 5734-67-8 ]
Reference: [1] Patent: US2009/215777, 2009, A1, . Location in patent: Page/Page column 43; 48
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 6, p. 2429 - 2439
  • 5
  • [ 5734-66-7 ]
  • [ 5734-67-8 ]
Reference: [1] Journal of Chemical Research - Part S, 2002, # 10, p. 482 - 484
[2] Journal of the American Chemical Society, 1936, vol. 58, p. 287
[3] Journal of the Chemical Society, 1936, p. 1557
[4] Chemische Berichte, 1938, vol. 71, p. 87,99
  • 6
  • [ 5734-66-7 ]
  • [ 514854-13-8 ]
Reference: [1] Journal of Chemical Research - Part S, 2002, # 10, p. 482 - 484
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