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[ CAS No. 34231-77-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 34231-77-1
Chemical Structure| 34231-77-1
Chemical Structure| 34231-77-1
Structure of 34231-77-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34231-77-1 ]

CAS No. :34231-77-1 MDL No. :MFCD09953488
Formula : C6H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IJFLWNYKGMQQOW-UHFFFAOYSA-N
M.W : 138.12 Pubchem ID :12439252
Synonyms :

Calculated chemistry of [ 34231-77-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.31
TPSA : 52.08 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) : -7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : -0.27
Log Po/w (WLOGP) : 0.26
Log Po/w (MLOGP) : -0.06
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 0.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.84
Solubility : 20.0 mg/ml ; 0.145 mol/l
Class : Very soluble
Log S (Ali) : -0.36
Solubility : 59.6 mg/ml ; 0.432 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.7
Solubility : 2.76 mg/ml ; 0.02 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 34231-77-1 ]

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 [ 34231-77-1 ]

* 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 [ 34231-77-1 ]
  • Downstream synthetic route of [ 34231-77-1 ]

[ 34231-77-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 50681-25-9 ]
  • [ 18107-18-1 ]
  • [ 34231-77-1 ]
Reference: [1] Patent: WO2006/108701, 2006, A1, . Location in patent: Page/Page column 40
  • 2
  • [ 67-56-1 ]
  • [ 50681-25-9 ]
  • [ 34231-77-1 ]
Reference: [1] New Journal of Chemistry, 2016, vol. 40, # 3, p. 2910 - 2919
[2] Patent: WO2009/148452, 2009, A1, . Location in patent: Page/Page column 72-73
  • 3
  • [ 50681-25-9 ]
  • [ 124-41-4 ]
  • [ 34231-77-1 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 1989, vol. 39, # 10, p. 1196 - 1201
  • 4
  • [ 75-52-5 ]
  • [ 50901-42-3 ]
  • [ 34231-77-1 ]
  • [ 50901-46-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 5, p. 1313 - 1321
  • 5
  • [ 75-52-5 ]
  • [ 50901-42-3 ]
  • [ 34231-77-1 ]
  • [ 50901-46-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 5, p. 1313 - 1321
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