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[ CAS No. 295-64-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 295-64-7
Chemical Structure| 295-64-7
Chemical Structure| 295-64-7
Structure of 295-64-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 295-64-7 ]

CAS No. :295-64-7 MDL No. :MFCD00195482
Formula : C10H25N5 Boiling Point : -
Linear Structure Formula :- InChI Key :KDCBVVQAMMXRFB-UHFFFAOYSA-N
M.W : 215.34 Pubchem ID :120196
Synonyms :

Calculated chemistry of [ 295-64-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 5.0
Num. H-bond donors : 5.0
Molar Refractivity : 81.65
TPSA : 60.15 Ų

Pharmacokinetics

GI absorption : Low
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) : -9.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : -2.79
Log Po/w (WLOGP) : -3.96
Log Po/w (MLOGP) : -1.04
Log Po/w (SILICOS-IT) : 0.0
Consensus Log Po/w : -1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.58
Solubility : 824.0 mg/ml ; 3.82 mol/l
Class : Highly soluble
Log S (Ali) : 2.08
Solubility : 25900.0 mg/ml ; 120.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.254 mg/ml ; 0.00118 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 295-64-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 295-64-7 ]

* 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 [ 295-64-7 ]
  • Downstream synthetic route of [ 295-64-7 ]

[ 295-64-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 52601-74-8 ]
  • [ 295-64-7 ]
Reference: [1] Synthetic Communications, 1999, vol. 29, # 16, p. 2817 - 2822
[2] Journal of Labelled Compounds and Radiopharmaceuticals, 2000, vol. 43, # 6, p. 585 - 594
[3] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1990, vol. 26, # 3, p. 346 - 349[4] Khimiya Geterotsiklicheskikh Soedinenii, 1990, # 3, p. 401 - 404
[5] European Journal of Medicinal Chemistry, 1984, vol. 19, # 5, p. 425 - 431
  • 2
  • [ 55442-07-4 ]
  • [ 295-64-7 ]
Reference: [1] European Journal of Medicinal Chemistry, 1984, vol. 19, # 5, p. 425 - 431
[2] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1990, vol. 26, # 3, p. 346 - 349[3] Khimiya Geterotsiklicheskikh Soedinenii, 1990, # 3, p. 401 - 404
  • 3
  • [ 112-24-3 ]
  • [ 295-64-7 ]
Reference: [1] European Journal of Medicinal Chemistry, 1984, vol. 19, # 5, p. 425 - 431
  • 4
  • [ 56234-52-7 ]
  • [ 295-64-7 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2000, vol. 43, # 6, p. 585 - 594
  • 5
  • [ 4439-20-7 ]
  • [ 295-64-7 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2000, vol. 43, # 6, p. 585 - 594
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