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[ CAS No. 5270-94-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5270-94-0
Chemical Structure| 5270-94-0
Chemical Structure| 5270-94-0
Structure of 5270-94-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5270-94-0 ]

CAS No. :5270-94-0 MDL No. :MFCD00955844
Formula : C6H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FPSPPRZKBUVEJQ-UHFFFAOYSA-N
M.W : 140.14 Pubchem ID :259821
Synonyms :

Calculated chemistry of [ 5270-94-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.02
TPSA : 44.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : -0.11
Log Po/w (SILICOS-IT) : 0.85
Consensus Log Po/w : 0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 3.32 mg/ml ; 0.0237 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 4.68 mg/ml ; 0.0334 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.88
Solubility : 1.84 mg/ml ; 0.0132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 5270-94-0 ]

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 [ 5270-94-0 ]

* 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 [ 5270-94-0 ]
  • Downstream synthetic route of [ 5270-94-0 ]

[ 5270-94-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1193-21-1 ]
  • [ 124-41-4 ]
  • [ 5270-94-0 ]
Reference: [1] Patent: US2006/287341, 2006, A1, . Location in patent: Page/Page column 41
  • 2
  • [ 13223-25-1 ]
  • [ 128276-49-3 ]
  • [ 5270-94-0 ]
Reference: [1] Tetrahedron, 1999, vol. 55, # 2, p. 405 - 412
  • 3
  • [ 75-09-2 ]
  • [ 584-08-7 ]
  • [ 2258-42-6 ]
  • [ 5270-94-0 ]
Reference: [1] Patent: US5276152, 1994, A,
  • 4
  • [ 5270-94-0 ]
  • [ 4319-77-1 ]
Reference: [1] Patent: US2006/287341, 2006, A1, . Location in patent: Page/Page column 41
  • 5
  • [ 5270-94-0 ]
  • [ 74-88-4 ]
  • [ 13566-63-7 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 10, p. 3410 - 3412
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