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[ CAS No. 13138-76-6 ] {[proInfo.proName]}

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Chemical Structure| 13138-76-6
Chemical Structure| 13138-76-6
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Product Details of [ 13138-76-6 ]

CAS No. :13138-76-6 MDL No. :MFCD03789112
Formula : C7H8N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :SEOKAHOXOYKYKS-UHFFFAOYSA-N
M.W : 184.15 Pubchem ID :2759930
Synonyms :

Calculated chemistry of [ 13138-76-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.8
TPSA : 77.05 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) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : -0.66
Log Po/w (SILICOS-IT) : -1.45
Consensus Log Po/w : 0.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.5
Solubility : 5.87 mg/ml ; 0.0319 mol/l
Class : Very soluble
Log S (Ali) : -1.87
Solubility : 2.46 mg/ml ; 0.0133 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.63
Solubility : 43.4 mg/ml ; 0.236 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 13138-76-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13138-76-6 ]

* 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 [ 13138-76-6 ]
  • Downstream synthetic route of [ 13138-76-6 ]

[ 13138-76-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 13138-76-6 ]
  • [ 6973-60-0 ]
Reference: [1] Bioscience, Biotechnology and Biochemistry, 2007, vol. 71, # 4, p. 1078 - 1082
  • 2
  • [ 24424-99-5 ]
  • [ 13138-76-6 ]
  • [ 77716-11-1 ]
Reference: [1] Patent: WO2007/29364, 2007, A1, . Location in patent: Page/Page column 18-19
  • 3
  • [ 13138-76-6 ]
  • [ 77716-11-1 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1989, vol. 78, # 11, p. 910 - 917
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