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[ CAS No. 73616-27-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 73616-27-0
Chemical Structure| 73616-27-0
Chemical Structure| 73616-27-0
Structure of 73616-27-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 73616-27-0 ]

CAS No. :73616-27-0 MDL No. :MFCD08063809
Formula : C5H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :IHQRJCVJAUKIEP-UHFFFAOYSA-N
M.W : 127.14 Pubchem ID :320281
Synonyms :

Calculated chemistry of [ 73616-27-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.86
TPSA : 64.07 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) : -7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.44
Log Po/w (XLOGP3) : -0.86
Log Po/w (WLOGP) : -0.53
Log Po/w (MLOGP) : -0.71
Log Po/w (SILICOS-IT) : -0.65
Consensus Log Po/w : -0.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.37
Solubility : 54.8 mg/ml ; 0.431 mol/l
Class : Very soluble
Log S (Ali) : 0.0
Solubility : 126.0 mg/ml ; 0.99 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.24
Solubility : 72.3 mg/ml ; 0.569 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 73616-27-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 73616-27-0 ]

* 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 [ 73616-27-0 ]
  • Downstream synthetic route of [ 73616-27-0 ]

[ 73616-27-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 109-84-2 ]
  • [ 6162-76-1 ]
  • [ 73616-27-0 ]
Reference: [1] Monatshefte fuer Chemie, 1993, vol. 124, p. 199 - 208
  • 2
  • [ 73616-27-0 ]
  • [ 116856-18-9 ]
Reference: [1] Patent: US5187160, 1993, A,
[2] Patent: US4927818, 1990, A,
[3] Patent: US4952578, 1990, A,
  • 3
  • [ 64-18-6 ]
  • [ 73616-27-0 ]
  • [ 116856-18-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 8, p. 1685 - 1694
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