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[ CAS No. 13515-06-5 ] {[proInfo.proName]}

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Chemical Structure| 13515-06-5
Chemical Structure| 13515-06-5
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Product Details of [ 13515-06-5 ]

CAS No. :13515-06-5 MDL No. :MFCD03196496
Formula : C7H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HNFVMVJWZHNDNF-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :11126456
Synonyms :

Calculated chemistry of [ 13515-06-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.92
TPSA : 63.08 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) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : -0.52
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 0.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.4
Solubility : 6.08 mg/ml ; 0.04 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 7.08 mg/ml ; 0.0465 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.78
Solubility : 2.51 mg/ml ; 0.0165 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 13515-06-5 ]

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 [ 13515-06-5 ]

* 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 [ 13515-06-5 ]
  • Downstream synthetic route of [ 13515-06-5 ]

[ 13515-06-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 515-94-6 ]
  • [ 431-03-8 ]
  • [ 13515-06-5 ]
Reference: [1] Patent: US2005/84506, 2005, A1, . Location in patent: Page/Page column 53
  • 2
  • [ 54897-59-5 ]
  • [ 431-03-8 ]
  • [ 13515-06-5 ]
Reference: [1] European Journal of Organic Chemistry, 2010, # 14, p. 2687 - 2695
  • 3
  • [ 14667-55-1 ]
  • [ 13515-06-5 ]
Reference: [1] Angewandte Chemie, 1992, vol. 104, # 6, p. 748 - 749
[2] International Journal of Molecular Sciences, 2018, vol. 19, # 10,
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