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[ CAS No. 103365-69-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 103365-69-1
Chemical Structure| 103365-69-1
Chemical Structure| 103365-69-1
Structure of 103365-69-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 103365-69-1 ]

CAS No. :103365-69-1 MDL No. :MFCD08460215
Formula : C6H8N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :GWHDGNNXTNENIF-VKHMYHEASA-N
M.W : 172.14 Pubchem ID :13507105
Synonyms :

Calculated chemistry of [ 103365-69-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.93
TPSA : 86.71 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) : -8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.54
Log Po/w (XLOGP3) : -1.33
Log Po/w (WLOGP) : -1.75
Log Po/w (MLOGP) : -1.48
Log Po/w (SILICOS-IT) : -1.12
Consensus Log Po/w : -1.03

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.0
Solubility : 171.0 mg/ml ; 0.992 mol/l
Class : Very soluble
Log S (Ali) : 0.01
Solubility : 175.0 mg/ml ; 1.02 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.32
Solubility : 359.0 mg/ml ; 2.08 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 103365-69-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 103365-69-1 ]

* 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 [ 103365-69-1 ]
  • Downstream synthetic route of [ 103365-69-1 ]

[ 103365-69-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 103300-85-2 ]
  • [ 103365-69-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1989, vol. 37, # 7, p. 1764 - 1769
  • 2
  • [ 103300-84-1 ]
  • [ 103365-69-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1989, vol. 37, # 7, p. 1764 - 1769
  • 3
  • [ 5988-19-2 ]
  • [ 103365-69-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1989, vol. 37, # 7, p. 1764 - 1769
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