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[ CAS No. 64517-88-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 64517-88-0
Chemical Structure| 64517-88-0
Chemical Structure| 64517-88-0
Structure of 64517-88-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 64517-88-0 ]

CAS No. :64517-88-0 MDL No. :MFCD02055826
Formula : C5H9N3 Boiling Point : -
Linear Structure Formula :- InChI Key :AXLKRXWNAFFPDB-UHFFFAOYSA-N
M.W :111.15 Pubchem ID :4431056
Synonyms :

Calculated chemistry of [ 64517-88-0 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.86
TPSA : 43.84 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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.09
Log Po/w (XLOGP3) : -0.05
Log Po/w (WLOGP) : 0.32
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : 0.08
Consensus Log Po/w : 0.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.96
Solubility : 12.2 mg/ml ; 0.11 mol/l
Class : Very soluble
Log S (Ali) : -0.42
Solubility : 42.3 mg/ml ; 0.38 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.76
Solubility : 19.1 mg/ml ; 0.172 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 64517-88-0 ]

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 [ 64517-88-0 ]

* 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 [ 64517-88-0 ]
  • Downstream synthetic route of [ 64517-88-0 ]

[ 64517-88-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 5334-39-4 ]
  • [ 74-88-4 ]
  • [ 64517-88-0 ]
  • [ 121983-36-6 ]
Reference: [1] Patent: WO2015/25197, 2015, A1, . Location in patent: Paragraph 000120
  • 2
  • [ 3920-38-5 ]
  • [ 64517-88-0 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1980, vol. 50, # 9, p. 1705 - 1708[2] Zhurnal Obshchei Khimii, 1980, vol. 50, # 9, p. 2106 - 2109
[3] Journal of Medicinal Chemistry, 2014, vol. 57, # 23, p. 10013 - 10030
  • 3
  • [ 694-48-4 ]
  • [ 64517-88-0 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1980, vol. 50, # 9, p. 1705 - 1708[2] Zhurnal Obshchei Khimii, 1980, vol. 50, # 9, p. 2106 - 2109
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